(2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C17H21N5S — CID 23306337

IUPAC(2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C17H21N5S/c1-12-6-3-4-8-15(12)22-16(14-7-5-9-19-11-14)20-21-17(22)23-13(2)10-18/h5,7,9,11-13,15H,3-4,6,8H2,1-2H3/t12-,13?,15+/m0/s1
InChIKeyJOFQSDDFHBYVKU-RMTCENKZSA-N
MW327.46 g/mol
LogP4.10
Rot. Bonds4

About (2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

(2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 23306337) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is (2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID23306337
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name(2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESCC(C#N)Sc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C17H21N5S/c1-12-6-3-4-8-15(12)22-16(14-7-5-9-19-11-14)20-21-17(22)23-13(2)10-18/h5,7,9,11-13,15H,3-4,6,8H2,1-2H3/t12-,13?,15+/m0/s1
InChIKeyJOFQSDDFHBYVKU-RMTCENKZSA-N
XLogP4.10
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40856734
4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 40856814
(2R)-2-ethanimidoyl-4-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile
CID 8000871
N-(4-ethoxyphenyl)-2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16567095
N-ethyl-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856718
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 16538417
(2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 9140761
1-[2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 40856748
1-[2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 40856750
N-(5-chloro-2-cyanophenyl)-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41183710
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 41102694
1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41227615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of (2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 23306337) is (2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is CC(C#N)Sc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of (2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is JOFQSDDFHBYVKU-RMTCENKZSA-N. The full InChI is InChI=1S/C17H21N5S/c1-12-6-3-4-8-15(12)22-16(14-7-5-9-19-11-14)20-21-17(22)23-13(2)10-18/h5,7,9,11-13,15H,3-4,6,8H2,1-2H3/t12-,13?,15+/m0/s1.
What are the key properties of (2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
(2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 327.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 23306337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).