5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine

C13H15ClN4OS — CID 75388167

IUPAC5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(CSc2nnc(N)n2C2CC2)cc1Cl
InChIInChI=1S/C13H15ClN4OS/c1-19-11-5-2-8(6-10(11)14)7-20-13-17-16-12(15)18(13)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H2,15,16)
InChIKeyQRHVXEAKTRZKQV-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.15
Rot. Bonds5

About 5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine

5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine (PubChem CID 75388167) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine
PubChem CID75388167
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine
SMILESCOc1ccc(CSc2nnc(N)n2C2CC2)cc1Cl
InChIInChI=1S/C13H15ClN4OS/c1-19-11-5-2-8(6-10(11)14)7-20-13-17-16-12(15)18(13)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H2,15,16)
InChIKeyQRHVXEAKTRZKQV-UHFFFAOYSA-N
XLogP3.15
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine (CID 75388167) is 5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine is COc1ccc(CSc2nnc(N)n2C2CC2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine?
The InChIKey is QRHVXEAKTRZKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-19-11-5-2-8(6-10(11)14)7-20-13-17-16-12(15)18(13)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H2,15,16).
What are the key properties of 5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine?
5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine has a molecular weight of 310.81 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 75388167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).