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

C11H22N4 — CID 81071076

IUPAC2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESCCCn1c(C)nnc1CC(CC)CN
InChIInChI=1S/C11H22N4/c1-4-6-15-9(3)13-14-11(15)7-10(5-2)8-12/h10H,4-8,12H2,1-3H3
InChIKeyVLVDPWSMLVNOAK-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.52
Rot. Bonds6

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

2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine (PubChem CID 81071076) has the molecular formula C11H22N4 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
PubChem CID81071076
Molecular FormulaC11H22N4
Molecular Weight210.32 g/mol
Exact Mass210.18
IUPAC Name2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESCCCn1c(C)nnc1CC(CC)CN
InChIInChI=1S/C11H22N4/c1-4-6-15-9(3)13-14-11(15)7-10(5-2)8-12/h10H,4-8,12H2,1-3H3
InChIKeyVLVDPWSMLVNOAK-UHFFFAOYSA-N
XLogP1.52
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine (CID 81071076) is 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine is CCCn1c(C)nnc1CC(CC)CN.
What is the InChIKey of 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The InChIKey is VLVDPWSMLVNOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4/c1-4-6-15-9(3)13-14-11(15)7-10(5-2)8-12/h10H,4-8,12H2,1-3H3.
What are the key properties of 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine has a molecular weight of 210.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 81071076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).