N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine

C14H15N7S — CID 25093431

IUPACN'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
SMILESCc1cnc2c(NCCN)nc3cc(-c4cn[nH]c4)sc3n12
InChIInChI=1S/C14H15N7S/c1-8-5-17-13-12(16-3-2-15)20-10-4-11(9-6-18-19-7-9)22-14(10)21(8)13/h4-7H,2-3,15H2,1H3,(H,16,20)(H,18,19)
InChIKeyWODLEUPOAYNPRS-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.01
Rot. Bonds4

About N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine

N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine (PubChem CID 25093431) has the molecular formula C14H15N7S and a molecular weight of 313.39 g/mol. Its IUPAC name is N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
PubChem CID25093431
Molecular FormulaC14H15N7S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC NameN'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine
SMILESCc1cnc2c(NCCN)nc3cc(-c4cn[nH]c4)sc3n12
InChIInChI=1S/C14H15N7S/c1-8-5-17-13-12(16-3-2-15)20-10-4-11(9-6-18-19-7-9)22-14(10)21(8)13/h4-7H,2-3,15H2,1H3,(H,16,20)(H,18,19)
InChIKeyWODLEUPOAYNPRS-UHFFFAOYSA-N
XLogP2.01
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

Ikk-IN-3
CID 10215156
N,4,12-trimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823920
12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823959
N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823960
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(pyridin-2-ylmethyl)-1,2-thiazol-5-amine
CID 25145716
Aurora inhibitor 1
CID 51003133
N-(2-aminoethyl)-12-methyl-4-(1,3-thiazol-2-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093427
N-(2-aminoethyl)-12-methyl-4-(1H-pyrrol-2-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093430
N-(2-aminoethyl)-12-methyl-4-(pyridin-3-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093433

Frequently Asked Questions

What is the IUPAC name of N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
The IUPAC name of N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine (CID 25093431) is N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine is Cc1cnc2c(NCCN)nc3cc(-c4cn[nH]c4)sc3n12.
What is the InChIKey of N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
The InChIKey is WODLEUPOAYNPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7S/c1-8-5-17-13-12(16-3-2-15)20-10-4-11(9-6-18-19-7-9)22-14(10)21(8)13/h4-7H,2-3,15H2,1H3,(H,16,20)(H,18,19).
What are the key properties of N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine?
N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine has a molecular weight of 313.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[12-methyl-4-(1H-pyrazol-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl]ethane-1,2-diamine is sourced from PubChem (CID 25093431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).