2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C14H23N5S — CID 79576841

IUPAC2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCc1nc(SCCC2CCCC2(C#N)NC(C)C)n[nH]1
InChIInChI=1S/C14H23N5S/c1-10(2)17-14(9-15)7-4-5-12(14)6-8-20-13-16-11(3)18-19-13/h10,12,17H,4-8H2,1-3H3,(H,16,18,19)
InChIKeyAJWGCFVZHFZLPL-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.66
Rot. Bonds6

About 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79576841) has the molecular formula C14H23N5S and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79576841
Molecular FormulaC14H23N5S
Molecular Weight293.44 g/mol
Exact Mass293.17
IUPAC Name2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCc1nc(SCCC2CCCC2(C#N)NC(C)C)n[nH]1
InChIInChI=1S/C14H23N5S/c1-10(2)17-14(9-15)7-4-5-12(14)6-8-20-13-16-11(3)18-19-13/h10,12,17H,4-8H2,1-3H3,(H,16,18,19)
InChIKeyAJWGCFVZHFZLPL-UHFFFAOYSA-N
XLogP2.66
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79576841) is 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is Cc1nc(SCCC2CCCC2(C#N)NC(C)C)n[nH]1.
What is the InChIKey of 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is AJWGCFVZHFZLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S/c1-10(2)17-14(9-15)7-4-5-12(14)6-8-20-13-16-11(3)18-19-13/h10,12,17H,4-8H2,1-3H3,(H,16,18,19).
What are the key properties of 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 293.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79576841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).