N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine

C11H22N4 — CID 115891150

IUPACN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine
SMILESCCCC(CCC)NCc1n[nH]c(C)n1
InChIInChI=1S/C11H22N4/c1-4-6-10(7-5-2)12-8-11-13-9(3)14-15-11/h10,12H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyMNVHYTOCWDTYAU-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.17
Rot. Bonds7

About N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine

N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine (PubChem CID 115891150) has the molecular formula C11H22N4 and a molecular weight of 210.32 g/mol. Its IUPAC name is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine.

Molecular Properties

Compound NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine
PubChem CID115891150
Molecular FormulaC11H22N4
Molecular Weight210.32 g/mol
Exact Mass210.18
IUPAC NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine
SMILESCCCC(CCC)NCc1n[nH]c(C)n1
InChIInChI=1S/C11H22N4/c1-4-6-10(7-5-2)12-8-11-13-9(3)14-15-11/h10,12H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyMNVHYTOCWDTYAU-UHFFFAOYSA-N
XLogP2.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine?
The IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine (CID 115891150) is N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine.
What is the SMILES notation for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine?
The canonical SMILES for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine is CCCC(CCC)NCc1n[nH]c(C)n1.
What is the InChIKey of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine?
The InChIKey is MNVHYTOCWDTYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4/c1-4-6-10(7-5-2)12-8-11-13-9(3)14-15-11/h10,12H,4-8H2,1-3H3,(H,13,14,15).
What are the key properties of N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine?
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine has a molecular weight of 210.32 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]heptan-4-amine is sourced from PubChem (CID 115891150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).