trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile

C14H15N5S — CID 125139301

IUPACtrans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
SMILESCn1c(S[C@H]2CC[C@H](C#N)C2)nnc1-c1cccnc1
InChIInChI=1S/C14H15N5S/c1-19-13(11-3-2-6-16-9-11)17-18-14(19)20-12-5-4-10(7-12)8-15/h2-3,6,9-10,12H,4-5,7H2,1H3/t10-,12-/m0/s1
InChIKeyLMYCSCISLHCQEQ-JQWIXIFHSA-N
MW285.38 g/mol
LogP2.66
Rot. Bonds3

About trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile

trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile (PubChem CID 125139301) has the molecular formula C14H15N5S and a molecular weight of 285.38 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
PubChem CID125139301
Molecular FormulaC14H15N5S
Molecular Weight285.38 g/mol
Exact Mass285.10
IUPAC Nametrans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
SMILESCn1c(S[C@H]2CC[C@H](C#N)C2)nnc1-c1cccnc1
InChIInChI=1S/C14H15N5S/c1-19-13(11-3-2-6-16-9-11)17-18-14(19)20-12-5-4-10(7-12)8-15/h2-3,6,9-10,12H,4-5,7H2,1H3/t10-,12-/m0/s1
InChIKeyLMYCSCISLHCQEQ-JQWIXIFHSA-N
XLogP2.66
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile with MolForge

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Related Compounds

3-[5-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 126827285
N-(1-cyanocyclopentyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46793352
N-cyclopentyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 860242
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764728
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41075438
3-[5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 53417310
3-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 864779
N-cyclohexyl-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 78764038
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 18075844
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925
(2R)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 23306337
3-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)pyridine
CID 18726700

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile?
The IUPAC name of trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile (CID 125139301) is trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile?
The canonical SMILES for trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile is Cn1c(S[C@H]2CC[C@H](C#N)C2)nnc1-c1cccnc1.
What is the InChIKey of trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile?
The InChIKey is LMYCSCISLHCQEQ-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H15N5S/c1-19-13(11-3-2-6-16-9-11)17-18-14(19)20-12-5-4-10(7-12)8-15/h2-3,6,9-10,12H,4-5,7H2,1H3/t10-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile?
trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile has a molecular weight of 285.38 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 125139301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).