2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide

C18H22N8OS — CID 55751269

IUPAC2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(CSc1nnnn1C1CCCC1)NCc1cccc(Cn2cncn2)c1
InChIInChI=1S/C18H22N8OS/c27-17(11-28-18-22-23-24-26(18)16-6-1-2-7-16)20-9-14-4-3-5-15(8-14)10-25-13-19-12-21-25/h3-5,8,12-13,16H,1-2,6-7,9-11H2,(H,20,27)
InChIKeyZZPKTRFXDCALSP-UHFFFAOYSA-N
MW398.50 g/mol
LogP1.84
Rot. Bonds8

About 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide

2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 55751269) has the molecular formula C18H22N8OS and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID55751269
Molecular FormulaC18H22N8OS
Molecular Weight398.50 g/mol
Exact Mass398.16
IUPAC Name2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
SMILESO=C(CSc1nnnn1C1CCCC1)NCc1cccc(Cn2cncn2)c1
InChIInChI=1S/C18H22N8OS/c27-17(11-28-18-22-23-24-26(18)16-6-1-2-7-16)20-9-14-4-3-5-15(8-14)10-25-13-19-12-21-25/h3-5,8,12-13,16H,1-2,6-7,9-11H2,(H,20,27)
InChIKeyZZPKTRFXDCALSP-UHFFFAOYSA-N
XLogP1.84
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 3228988
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 39639994
methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate
CID 27094020
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55912047
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 39695126
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(diethylaminomethyl)phenyl]methyl]acetamide
CID 39642004
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-phenylmethoxyacetamide
CID 32581346
N-[(2-chlorophenyl)methyl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 51244952
N-(2-cyclohexylpyrazol-3-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 134037686
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 51258532
N-cyclopentyl-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 1383738
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine
CID 62446621

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide (CID 55751269) is 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide is O=C(CSc1nnnn1C1CCCC1)NCc1cccc(Cn2cncn2)c1.
What is the InChIKey of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is ZZPKTRFXDCALSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8OS/c27-17(11-28-18-22-23-24-26(18)16-6-1-2-7-16)20-9-14-4-3-5-15(8-14)10-25-13-19-12-21-25/h3-5,8,12-13,16H,1-2,6-7,9-11H2,(H,20,27).
What are the key properties of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide?
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 398.50 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 55751269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).