(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine

C13H18N4 — CID 112592719

IUPAC(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
SMILESCCCCc1nnc(CN)n1-c1ccccc1
InChIInChI=1S/C13H18N4/c1-2-3-9-12-15-16-13(10-14)17(12)11-7-5-4-6-8-11/h4-8H,2-3,9-10,14H2,1H3
InChIKeySPOYPCLTGOBBGU-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.07
Rot. Bonds5

About (5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine

(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine (PubChem CID 112592719) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is (5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine.

Molecular Properties

Compound Name(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
PubChem CID112592719
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
SMILESCCCCc1nnc(CN)n1-c1ccccc1
InChIInChI=1S/C13H18N4/c1-2-3-9-12-15-16-13(10-14)17(12)11-7-5-4-6-8-11/h4-8H,2-3,9-10,14H2,1H3
InChIKeySPOYPCLTGOBBGU-UHFFFAOYSA-N
XLogP2.07
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
CID 115398768
[5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 112592729
[4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazol-3-yl]methanamine
CID 112606037
3-chloro-4-phenyl-5-propyl-1,2,4-triazole
CID 63384640
[5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943829
5-butyl-1-phenyltetrazole
CID 69031432
(5-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
CID 112593519
[5-(2-chloro-3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943836
(5-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200262
5-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 82848778
4-butyl-1-phenyltriazole
CID 25191665

Frequently Asked Questions

What is the IUPAC name of (5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine?
The IUPAC name of (5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine (CID 112592719) is (5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine.
What is the SMILES notation for (5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine?
The canonical SMILES for (5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine is CCCCc1nnc(CN)n1-c1ccccc1.
What is the InChIKey of (5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine?
The InChIKey is SPOYPCLTGOBBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-2-3-9-12-15-16-13(10-14)17(12)11-7-5-4-6-8-11/h4-8H,2-3,9-10,14H2,1H3.
What are the key properties of (5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine?
(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine has a molecular weight of 230.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine is sourced from PubChem (CID 112592719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).