3-chloro-4-(1-methyltriazol-4-yl)aniline

C9H9ClN4 — CID 130602625

IUPAC3-chloro-4-(1-methyltriazol-4-yl)aniline
SMILESCn1cc(-c2ccc(N)cc2Cl)nn1
InChIInChI=1S/C9H9ClN4/c1-14-5-9(12-13-14)7-3-2-6(11)4-8(7)10/h2-5H,11H2,1H3
InChIKeyPBBRTPXXXHISNF-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.72
Rot. Bonds1

About 3-chloro-4-(1-methyltriazol-4-yl)aniline

3-chloro-4-(1-methyltriazol-4-yl)aniline (PubChem CID 130602625) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 3-chloro-4-(1-methyltriazol-4-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(1-methyltriazol-4-yl)aniline
PubChem CID130602625
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name3-chloro-4-(1-methyltriazol-4-yl)aniline
SMILESCn1cc(-c2ccc(N)cc2Cl)nn1
InChIInChI=1S/C9H9ClN4/c1-14-5-9(12-13-14)7-3-2-6(11)4-8(7)10/h2-5H,11H2,1H3
InChIKeyPBBRTPXXXHISNF-UHFFFAOYSA-N
XLogP1.72
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.72
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

3-(1-methyltriazol-4-yl)aniline
CID 89194018
3-chloro-5-(1-methyltriazol-4-yl)aniline
CID 165401729
3-chloro-4-[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]aniline
CID 107464532
3-chloro-4-(5-methyl-1H-pyrazol-3-yl)aniline
CID 82470506
3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
CID 61377370
3-chloro-4-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]aniline
CID 65038854
3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139562099
3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
CID 82946634
4-(1-tert-butyltetrazol-5-yl)-3-chloroaniline
CID 61351469
(1-methyltriazol-4-yl)methyl 5-amino-2-chlorobenzoate
CID 107052105
3-chloro-4-(1-ethylpyrazol-4-yl)aniline
CID 107615727
5-(1-methyltriazol-4-yl)pyridin-3-amine
CID 130602643

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-methyltriazol-4-yl)aniline?
The IUPAC name of 3-chloro-4-(1-methyltriazol-4-yl)aniline (CID 130602625) is 3-chloro-4-(1-methyltriazol-4-yl)aniline.
What is the SMILES notation for 3-chloro-4-(1-methyltriazol-4-yl)aniline?
The canonical SMILES for 3-chloro-4-(1-methyltriazol-4-yl)aniline is Cn1cc(-c2ccc(N)cc2Cl)nn1.
What is the InChIKey of 3-chloro-4-(1-methyltriazol-4-yl)aniline?
The InChIKey is PBBRTPXXXHISNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-14-5-9(12-13-14)7-3-2-6(11)4-8(7)10/h2-5H,11H2,1H3.
What are the key properties of 3-chloro-4-(1-methyltriazol-4-yl)aniline?
3-chloro-4-(1-methyltriazol-4-yl)aniline has a molecular weight of 208.65 g/mol, XLogP of 1.72, 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-methyltriazol-4-yl)aniline is sourced from PubChem (CID 130602625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).