13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C20H24N8O2S — CID 19573462

IUPAC13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCC(C)(C)C1CCc2c(sc3ncn4nc(CCn5cnc([N+](=O)[O-])n5)nc4c23)C1
InChIInChI=1S/C20H24N8O2S/c1-4-20(2,3)12-5-6-13-14(9-12)31-18-16(13)17-23-15(24-27(17)11-21-18)7-8-26-10-22-19(25-26)28(29)30/h10-12H,4-9H2,1-3H3
InChIKeyABOIHHBXTNMLEE-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.62
Rot. Bonds6

About 13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 19573462) has the molecular formula C20H24N8O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID19573462
Molecular FormulaC20H24N8O2S
Molecular Weight440.53 g/mol
Exact Mass440.17
IUPAC Name13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCCC(C)(C)C1CCc2c(sc3ncn4nc(CCn5cnc([N+](=O)[O-])n5)nc4c23)C1
InChIInChI=1S/C20H24N8O2S/c1-4-20(2,3)12-5-6-13-14(9-12)31-18-16(13)17-23-15(24-27(17)11-21-18)7-8-26-10-22-19(25-26)28(29)30/h10-12H,4-9H2,1-3H3
InChIKeyABOIHHBXTNMLEE-UHFFFAOYSA-N
XLogP3.62
TPSA116.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

13-(2-methylbutan-2-yl)-4-[2-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573439
4-[2-(4-chloropyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573452
4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 17022192
13-(2-methylbutan-2-yl)-4-[(4-methylpyrazol-1-yl)methyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573451
(13S)-13-ethyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 51391908
4-(4-chloro-1H-pyrazol-5-yl)-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573446
4-[[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573457
1-ethyl-5-[(13R)-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]pyrazol-4-amine
CID 51391683
1-ethyl-5-[13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl]pyrazol-4-amine
CID 4862977
13-(2-methylbutan-2-yl)-4-[1-(4-methylpyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573449
4-[1-(4-bromopyrazol-1-yl)ethyl]-13-(2-methylbutan-2-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573487
13-tert-butyl-4-[1-(5-methyl-3-nitropyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19573559

Frequently Asked Questions

What is the IUPAC name of 13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 19573462) is 13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CCC(C)(C)C1CCc2c(sc3ncn4nc(CCn5cnc([N+](=O)[O-])n5)nc4c23)C1.
What is the InChIKey of 13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is ABOIHHBXTNMLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2S/c1-4-20(2,3)12-5-6-13-14(9-12)31-18-16(13)17-23-15(24-27(17)11-21-18)7-8-26-10-22-19(25-26)28(29)30/h10-12H,4-9H2,1-3H3.
What are the key properties of 13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 440.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-methylbutan-2-yl)-4-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 19573462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).