5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine

C11H15N5 — CID 107811826

IUPAC5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
SMILESCCCc1nc(-c2cc(N)cc(N)c2)n[nH]1
InChIInChI=1S/C11H15N5/c1-2-3-10-14-11(16-15-10)7-4-8(12)6-9(13)5-7/h4-6H,2-3,12-13H2,1H3,(H,14,15,16)
InChIKeyOBFHYPUIVFRUPN-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.59
Rot. Bonds3

About 5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine

5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine (PubChem CID 107811826) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
PubChem CID107811826
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine
SMILESCCCc1nc(-c2cc(N)cc(N)c2)n[nH]1
InChIInChI=1S/C11H15N5/c1-2-3-10-14-11(16-15-10)7-4-8(12)6-9(13)5-7/h4-6H,2-3,12-13H2,1H3,(H,14,15,16)
InChIKeyOBFHYPUIVFRUPN-UHFFFAOYSA-N
XLogP1.59
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(5-propyl-1H-1,2,4-triazol-3-yl)pyridin-3-amine
CID 63154678
3,4-dimethyl-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 63019647
2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61339107
2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 107814436
3-(4-chlorophenyl)-5-propyl-1H-1,2,4-triazole
CID 61338485
3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61399022
5-propyl-3-thiophen-3-yl-1H-1,2,4-triazole
CID 61338670
N,N-dimethyl-3-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61337119
5-(5-propyl-1H-1,2,4-triazol-3-yl)thiophen-2-amine
CID 61337366
5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole
CID 169210060
4-methoxy-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 115412368
2-(5-propyl-1H-1,2,4-triazol-3-yl)-4-(trifluoromethyl)aniline
CID 66270477

Frequently Asked Questions

What is the IUPAC name of 5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine?
The IUPAC name of 5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine (CID 107811826) is 5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine?
The canonical SMILES for 5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine is CCCc1nc(-c2cc(N)cc(N)c2)n[nH]1.
What is the InChIKey of 5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine?
The InChIKey is OBFHYPUIVFRUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c1-2-3-10-14-11(16-15-10)7-4-8(12)6-9(13)5-7/h4-6H,2-3,12-13H2,1H3,(H,14,15,16).
What are the key properties of 5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine?
5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine has a molecular weight of 217.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-propyl-1H-1,2,4-triazol-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 107811826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).