3-chloro-4-(1,2,4-triazol-4-yl)aniline

C8H7ClN4 — CID 56828619

IUPAC3-chloro-4-(1,2,4-triazol-4-yl)aniline
SMILESNc1ccc(-n2cnnc2)c(Cl)c1
InChIInChI=1S/C8H7ClN4/c9-7-3-6(10)1-2-8(7)13-4-11-12-5-13/h1-5H,10H2
InChIKeyUAWOCWNIIFMJSC-UHFFFAOYSA-N
MW194.63 g/mol
LogP1.50
Rot. Bonds1

About 3-chloro-4-(1,2,4-triazol-4-yl)aniline

3-chloro-4-(1,2,4-triazol-4-yl)aniline (PubChem CID 56828619) has the molecular formula C8H7ClN4 and a molecular weight of 194.63 g/mol. Its IUPAC name is 3-chloro-4-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(1,2,4-triazol-4-yl)aniline
PubChem CID56828619
Molecular FormulaC8H7ClN4
Molecular Weight194.63 g/mol
Exact Mass194.04
IUPAC Name3-chloro-4-(1,2,4-triazol-4-yl)aniline
SMILESNc1ccc(-n2cnnc2)c(Cl)c1
InChIInChI=1S/C8H7ClN4/c9-7-3-6(10)1-2-8(7)13-4-11-12-5-13/h1-5H,10H2
InChIKeyUAWOCWNIIFMJSC-UHFFFAOYSA-N
XLogP1.50
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.63
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of 3-chloro-4-(1,2,4-triazol-4-yl)aniline (CID 56828619) is 3-chloro-4-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for 3-chloro-4-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for 3-chloro-4-(1,2,4-triazol-4-yl)aniline is Nc1ccc(-n2cnnc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1,2,4-triazol-4-yl)aniline?
The InChIKey is UAWOCWNIIFMJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4/c9-7-3-6(10)1-2-8(7)13-4-11-12-5-13/h1-5H,10H2.
What are the key properties of 3-chloro-4-(1,2,4-triazol-4-yl)aniline?
3-chloro-4-(1,2,4-triazol-4-yl)aniline has a molecular weight of 194.63 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 56828619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).