2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline

C11H13ClN4 — CID 82513297

IUPAC2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline
SMILESCC(C)c1nncn1-c1ccc(Cl)c(N)c1
InChIInChI=1S/C11H13ClN4/c1-7(2)11-15-14-6-16(11)8-3-4-9(12)10(13)5-8/h3-7H,13H2,1-2H3
InChIKeyWVMJEAVJNDYPDQ-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.63
Rot. Bonds2

About 2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline

2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline (PubChem CID 82513297) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound Name2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline
PubChem CID82513297
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline
SMILESCC(C)c1nncn1-c1ccc(Cl)c(N)c1
InChIInChI=1S/C11H13ClN4/c1-7(2)11-15-14-6-16(11)8-3-4-9(12)10(13)5-8/h3-7H,13H2,1-2H3
InChIKeyWVMJEAVJNDYPDQ-UHFFFAOYSA-N
XLogP2.63
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.63
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-phenyl)-(4-phenyl-4H-[1,2,4]triazol-3-ylmethyl)-amine
CID 647369
3-(3-methyl-4H-1,2,4-triazol-4-yl)aniline
CID 17839973
2-chloro-5-(4H-1,2,4-triazol-4-yl)aniline
CID 28307713
3-(5-methyl-1H-1,2,4-triazol-1-yl)aniline
CID 82512128
[4-(3,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]methanamine
CID 52416429
1-(4-Chlorophenyl)-3-methyl-1,2,4-triazole
CID 102443820
1-{[1-(4-chlorophenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazole
CID 50984006
1-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 56721295
4-(4-Chlorophenyl)-3-trifluoromethyl-1,2,4-triazole
CID 20322686
4-[4-(4-Chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidine
CID 59347449
4-(2-Chloro-4-fluorophenyl)-3-cyclohexa-1,5-dien-1-yl-1,2,4-triazole
CID 66886929
1-(4-chloro-3-fluorophenyl)-N-ethyl-1H-1,2,4-Triazole-5-methanamine
CID 107447659

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline?
The IUPAC name of 2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline (CID 82513297) is 2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for 2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline?
The canonical SMILES for 2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline is CC(C)c1nncn1-c1ccc(Cl)c(N)c1.
What is the InChIKey of 2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline?
The InChIKey is WVMJEAVJNDYPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-7(2)11-15-14-6-16(11)8-3-4-9(12)10(13)5-8/h3-7H,13H2,1-2H3.
What are the key properties of 2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline?
2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline has a molecular weight of 236.71 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-propan-2-yl-1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 82513297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).