3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline

C13H18N4 — CID 65345660

IUPAC3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCCn1c(C)nnc1Cc1cccc(N)c1
InChIInChI=1S/C13H18N4/c1-3-7-17-10(2)15-16-13(17)9-11-5-4-6-12(14)8-11/h4-6,8H,3,7,9,14H2,1-2H3
InChIKeyNEJKBSPXECHLPV-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.17
Rot. Bonds4

About 3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline

3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 65345660) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID65345660
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCCn1c(C)nnc1Cc1cccc(N)c1
InChIInChI=1S/C13H18N4/c1-3-7-17-10(2)15-16-13(17)9-11-5-4-6-12(14)8-11/h4-6,8H,3,7,9,14H2,1-2H3
InChIKeyNEJKBSPXECHLPV-UHFFFAOYSA-N
XLogP2.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline (CID 65345660) is 3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline is CCCn1c(C)nnc1Cc1cccc(N)c1.
What is the InChIKey of 3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is NEJKBSPXECHLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-7-17-10(2)15-16-13(17)9-11-5-4-6-12(14)8-11/h4-6,8H,3,7,9,14H2,1-2H3.
What are the key properties of 3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline?
3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 230.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 65345660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).