2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine

C12H17N5 — CID 113412414

IUPAC2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine
SMILESCc1c(N)cccc1NCCCn1ccnn1
InChIInChI=1S/C12H17N5/c1-10-11(13)4-2-5-12(10)14-6-3-8-17-9-7-15-16-17/h2,4-5,7,9,14H,3,6,8,13H2,1H3
InChIKeyCCAWSDMNCQTZAN-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.67
Rot. Bonds5

About 2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine

2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine (PubChem CID 113412414) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine
PubChem CID113412414
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine
SMILESCc1c(N)cccc1NCCCn1ccnn1
InChIInChI=1S/C12H17N5/c1-10-11(13)4-2-5-12(10)14-6-3-8-17-9-7-15-16-17/h2,4-5,7,9,14H,3,6,8,13H2,1H3
InChIKeyCCAWSDMNCQTZAN-UHFFFAOYSA-N
XLogP1.67
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-methyl-N-[2-(triazol-1-yl)ethyl]benzamide
CID 113412348
2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine
CID 63061895
3-bromo-N-[3-(triazol-1-yl)propyl]pyridin-4-amine
CID 104777254
1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone
CID 104529163
2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid
CID 104500898
2-methyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,3-diamine
CID 80681480
2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine
CID 113413349
6-amino-7-[3-(triazol-1-yl)propylamino]-3H-quinazolin-4-one
CID 136824779
2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
CID 113412861
6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine
CID 113412429
5-chloro-2-[3-(triazol-1-yl)propylamino]benzonitrile
CID 113412835
1-[4-(triazol-1-yl)butyl]triazole
CID 90925029

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine?
The IUPAC name of 2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine (CID 113412414) is 2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine.
What is the SMILES notation for 2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine?
The canonical SMILES for 2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine is Cc1c(N)cccc1NCCCn1ccnn1.
What is the InChIKey of 2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine?
The InChIKey is CCAWSDMNCQTZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-10-11(13)4-2-5-12(10)14-6-3-8-17-9-7-15-16-17/h2,4-5,7,9,14H,3,6,8,13H2,1H3.
What are the key properties of 2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine?
2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine has a molecular weight of 231.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-N-[3-(triazol-1-yl)propyl]benzene-1,3-diamine is sourced from PubChem (CID 113412414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).