5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine

C11H11ClN4 — CID 115040579

IUPAC5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(C2(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C11H11ClN4/c12-8-3-1-2-7(6-8)11(4-5-11)9-14-10(13)16-15-9/h1-3,6H,4-5H2,(H3,13,14,15,16)
InChIKeyQCZRSYZDWJWQND-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.12
Rot. Bonds2

About 5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine

5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine (PubChem CID 115040579) has the molecular formula C11H11ClN4 and a molecular weight of 234.69 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine
PubChem CID115040579
Molecular FormulaC11H11ClN4
Molecular Weight234.69 g/mol
Exact Mass234.07
IUPAC Name5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(C2(c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C11H11ClN4/c12-8-3-1-2-7(6-8)11(4-5-11)9-14-10(13)16-15-9/h1-3,6H,4-5H2,(H3,13,14,15,16)
InChIKeyQCZRSYZDWJWQND-UHFFFAOYSA-N
XLogP2.12
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine (CID 115040579) is 5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(C2(c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is QCZRSYZDWJWQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4/c12-8-3-1-2-7(6-8)11(4-5-11)9-14-10(13)16-15-9/h1-3,6H,4-5H2,(H3,13,14,15,16).
What are the key properties of 5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine?
5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 234.69 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenyl)cyclopropyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 115040579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).