N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine

C14H19N5S — CID 16756164

IUPACN-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine
SMILESc1cncc(Nc2nc(SCC3CCCCC3)n[nH]2)c1
InChIInChI=1S/C14H19N5S/c1-2-5-11(6-3-1)10-20-14-17-13(18-19-14)16-12-7-4-8-15-9-12/h4,7-9,11H,1-3,5-6,10H2,(H2,16,17,18,19)
InChIKeyKHNIMEIHBMRLSV-UHFFFAOYSA-N
MW289.41 g/mol
LogP3.62
Rot. Bonds5

About N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine

N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine (PubChem CID 16756164) has the molecular formula C14H19N5S and a molecular weight of 289.41 g/mol. Its IUPAC name is N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine
PubChem CID16756164
Molecular FormulaC14H19N5S
Molecular Weight289.41 g/mol
Exact Mass289.14
IUPAC NameN-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine
SMILESc1cncc(Nc2nc(SCC3CCCCC3)n[nH]2)c1
InChIInChI=1S/C14H19N5S/c1-2-5-11(6-3-1)10-20-14-17-13(18-19-14)16-12-7-4-8-15-9-12/h4,7-9,11H,1-3,5-6,10H2,(H2,16,17,18,19)
InChIKeyKHNIMEIHBMRLSV-UHFFFAOYSA-N
XLogP3.62
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine?
The IUPAC name of N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine (CID 16756164) is N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine.
What is the SMILES notation for N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine?
The canonical SMILES for N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine is c1cncc(Nc2nc(SCC3CCCCC3)n[nH]2)c1.
What is the InChIKey of N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine?
The InChIKey is KHNIMEIHBMRLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S/c1-2-5-11(6-3-1)10-20-14-17-13(18-19-14)16-12-7-4-8-15-9-12/h4,7-9,11H,1-3,5-6,10H2,(H2,16,17,18,19).
What are the key properties of N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine?
N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine has a molecular weight of 289.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 16756164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).