1-chlorobenzotriazol-5-amine

C6H5ClN4 — CID 154366884

IUPAC1-chlorobenzotriazol-5-amine
SMILESNc1ccc2c(c1)nnn2Cl
InChIInChI=1S/C6H5ClN4/c7-11-6-2-1-4(8)3-5(6)9-10-11/h1-3H,8H2
InChIKeyDGSAMSXZHHXCNS-UHFFFAOYSA-N
MW168.59 g/mol
LogP1.02
Rot. Bonds

About 1-chlorobenzotriazol-5-amine

1-chlorobenzotriazol-5-amine (PubChem CID 154366884) has the molecular formula C6H5ClN4 and a molecular weight of 168.59 g/mol. Its IUPAC name is 1-chlorobenzotriazol-5-amine.

Molecular Properties

Compound Name1-chlorobenzotriazol-5-amine
PubChem CID154366884
Molecular FormulaC6H5ClN4
Molecular Weight168.59 g/mol
Exact Mass168.02
IUPAC Name1-chlorobenzotriazol-5-amine
SMILESNc1ccc2c(c1)nnn2Cl
InChIInChI=1S/C6H5ClN4/c7-11-6-2-1-4(8)3-5(6)9-10-11/h1-3H,8H2
InChIKeyDGSAMSXZHHXCNS-UHFFFAOYSA-N
XLogP1.02
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.59
LogP ≤ 51.02
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

1-(chloromethyl)benzotriazol-5-amine
CID 134294828
1-butan-2-ylbenzotriazol-5-amine
CID 134294822
2-methylbenzimidazole-1,5-diamine
CID 83418174
3-(isocyanomethyl)benzotriazol-5-amine
CID 140845946
2-(6-aminobenzotriazol-1-yl)acetic acid
CID 83681383
[5-amino-1-(3,4-dichlorophenyl)benzimidazol-2-yl]methanol
CID 62594707
1-ethylbenzimidazol-5-amine;dihydrochloride
CID 46735992
4-(1-methyltetrazol-5-yl)benzene-1,3-diamine
CID 61352453
1-(4-methylpiperazin-1-yl)benzimidazol-5-amine
CID 83024984
1-benzylbenzimidazol-5-amine;trihydrochloride
CID 53422372
2-(6-aminobenzotriazol-1-yl)propanoic acid
CID 83681384
1-(4-chlorophenyl)-2-propylbenzimidazol-5-amine
CID 63496681

Frequently Asked Questions

What is the IUPAC name of 1-chlorobenzotriazol-5-amine?
The IUPAC name of 1-chlorobenzotriazol-5-amine (CID 154366884) is 1-chlorobenzotriazol-5-amine.
What is the SMILES notation for 1-chlorobenzotriazol-5-amine?
The canonical SMILES for 1-chlorobenzotriazol-5-amine is Nc1ccc2c(c1)nnn2Cl.
What is the InChIKey of 1-chlorobenzotriazol-5-amine?
The InChIKey is DGSAMSXZHHXCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4/c7-11-6-2-1-4(8)3-5(6)9-10-11/h1-3H,8H2.
What are the key properties of 1-chlorobenzotriazol-5-amine?
1-chlorobenzotriazol-5-amine has a molecular weight of 168.59 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobenzotriazol-5-amine is sourced from PubChem (CID 154366884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).