N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

C16H17N5S — CID 69423304

IUPACN-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCCc1ccccc1Nc1nc(SCc2ccccn2)n[nH]1
InChIInChI=1S/C16H17N5S/c1-2-12-7-3-4-9-14(12)18-15-19-16(21-20-15)22-11-13-8-5-6-10-17-13/h3-10H,2,11H2,1H3,(H2,18,19,20,21)
InChIKeyOXIPMRMWDIAJTB-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.80
Rot. Bonds6

About N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 69423304) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID69423304
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC NameN-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCCc1ccccc1Nc1nc(SCc2ccccn2)n[nH]1
InChIInChI=1S/C16H17N5S/c1-2-12-7-3-4-9-14(12)18-15-19-16(21-20-15)22-11-13-8-5-6-10-17-13/h3-10H,2,11H2,1H3,(H2,18,19,20,21)
InChIKeyOXIPMRMWDIAJTB-UHFFFAOYSA-N
XLogP3.80
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 69423304) is N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is CCc1ccccc1Nc1nc(SCc2ccccn2)n[nH]1.
What is the InChIKey of N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is OXIPMRMWDIAJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-2-12-7-3-4-9-14(12)18-15-19-16(21-20-15)22-11-13-8-5-6-10-17-13/h3-10H,2,11H2,1H3,(H2,18,19,20,21).
What are the key properties of N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 311.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 69423304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).