2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

C12H17N5S — CID 16619974

IUPAC2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(N2CCCCC2)n1C1CC1
InChIInChI=1S/C12H17N5S/c13-6-9-18-12-15-14-11(17(12)10-4-5-10)16-7-2-1-3-8-16/h10H,1-5,7-9H2
InChIKeyPQKQLRIAQQKSMD-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.22
Rot. Bonds4

About 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (PubChem CID 16619974) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
PubChem CID16619974
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
SMILESN#CCSc1nnc(N2CCCCC2)n1C1CC1
InChIInChI=1S/C12H17N5S/c13-6-9-18-12-15-14-11(17(12)10-4-5-10)16-7-2-1-3-8-16/h10H,1-5,7-9H2
InChIKeyPQKQLRIAQQKSMD-UHFFFAOYSA-N
XLogP2.22
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
CID 95294716
1-[5-(2-chloroprop-2-enylsulfanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
CID 47139656
(2R)-3-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 99704502
4-cyclopropyl-3-propan-2-ylsulfanyl-5-pyrrolidin-1-yl-1,2,4-triazole
CID 47139658
4-cyclopropyl-3-(3-methoxypropylsulfanyl)-5-pyrrolidin-1-yl-1,2,4-triazole
CID 47044688
4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 78836341
1-[5-[(4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]piperidine
CID 42160705
2-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 51074941
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 42200967
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 42887424
N-(cyclohexylmethyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591496
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 16586157

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile (CID 16619974) is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is N#CCSc1nnc(N2CCCCC2)n1C1CC1.
What is the InChIKey of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
The InChIKey is PQKQLRIAQQKSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c13-6-9-18-12-15-14-11(17(12)10-4-5-10)16-7-2-1-3-8-16/h10H,1-5,7-9H2.
What are the key properties of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile?
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile has a molecular weight of 263.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 16619974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).