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

C8H16N4 — CID 81072054

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESCCC(CN)Cc1nncn1C
InChIInChI=1S/C8H16N4/c1-3-7(5-9)4-8-11-10-6-12(8)2/h6-7H,3-5,9H2,1-2H3
InChIKeyCOVMYYGJDVEHDU-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.34
Rot. Bonds4

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

2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine (PubChem CID 81072054) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
PubChem CID81072054
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESCCC(CN)Cc1nncn1C
InChIInChI=1S/C8H16N4/c1-3-7(5-9)4-8-11-10-6-12(8)2/h6-7H,3-5,9H2,1-2H3
InChIKeyCOVMYYGJDVEHDU-UHFFFAOYSA-N
XLogP0.34
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

aniline;3-(2-ethylbutyl)-4-methyl-1,2,4-triazole
CID 178119125
2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 81071076
(4-methyl-1,2,4-triazol-3-yl)methylhydrazine
CID 130979305
(2R)-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butan-2-amine
CID 122630481
(2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine
CID 104916252
3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139350886
[2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine
CID 81317863
N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]propanimidamide
CID 63177133
2-amino-1-(4-methyl-1,2,4-triazol-3-yl)ethanol
CID 66166308
2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride
CID 75493399
2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)butan-1-amine
CID 131162810
2-methoxy-3-(4-propyl-1,2,4-triazol-3-yl)propan-1-amine
CID 103160297

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine (CID 81072054) is 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine is CCC(CN)Cc1nncn1C.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The InChIKey is COVMYYGJDVEHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-3-7(5-9)4-8-11-10-6-12(8)2/h6-7H,3-5,9H2,1-2H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine has a molecular weight of 168.24 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 81072054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).