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

C11H13ClN4 — CID 63724131

IUPAC3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline
SMILESCCCn1cnnc1-c1c(N)cccc1Cl
InChIInChI=1S/C11H13ClN4/c1-2-6-16-7-14-15-11(16)10-8(12)4-3-5-9(10)13/h3-5,7H,2,6,13H2,1H3
InChIKeyVUJACQGGBRCETQ-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.59
Rot. Bonds3

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

3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline (PubChem CID 63724131) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline
PubChem CID63724131
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline
SMILESCCCn1cnnc1-c1c(N)cccc1Cl
InChIInChI=1S/C11H13ClN4/c1-2-6-16-7-14-15-11(16)10-8(12)4-3-5-9(10)13/h3-5,7H,2,6,13H2,1H3
InChIKeyVUJACQGGBRCETQ-UHFFFAOYSA-N
XLogP2.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-2-(1H-1,2,4-triazol-3-YL)aniline
CID 21439075
4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
3-(4-Methyl-4H-1,2,4-triazol-3-yl)aniline
CID 599521
1-(3-chloro-2-methylphenyl)-5-(4-fluorophenyl)-1H-1,2,4-triazole
CID 3599741
3-chloro-2-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)aniline
CID 16458698
1-(3-Chloro-phenyl)-3-[2-(1-methyl-1H-[1,2,4]triazol-3-yl)-phenyl]-urea
CID 600066
4-chloro-3-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)aniline
CID 17535112
3-(4-ethyl-4H-1,2,4-triazol-3-yl)aniline
CID 28819458
2-(4-methyl-4H-1,2,4-triazol-3-yl)aniline
CID 39869750
2-(4-ethyl-4H-1,2,4-triazol-3-yl)aniline
CID 39869961
3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 61399009
3-chloro-5-(1H-1,2,4-triazol-3-yl)aniline
CID 81556598

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline (CID 63724131) is 3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline is CCCn1cnnc1-c1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is VUJACQGGBRCETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-2-6-16-7-14-15-11(16)10-8(12)4-3-5-9(10)13/h3-5,7H,2,6,13H2,1H3.
What are the key properties of 3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline?
3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 236.71 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-propyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 63724131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).