(2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine

C12H22N4 — CID 104916252

IUPAC(2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine
SMILESCC(C)C[C@H](CN)Cc1nncn1C1CC1
InChIInChI=1S/C12H22N4/c1-9(2)5-10(7-13)6-12-15-14-8-16(12)11-3-4-11/h8-11H,3-7,13H2,1-2H3/t10-/m0/s1
InChIKeyMEFZLFPTIYUOOC-JTQLQIEISA-N
MW222.34 g/mol
LogP1.78
Rot. Bonds6

About (2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine

(2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine (PubChem CID 104916252) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine
PubChem CID104916252
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name(2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine
SMILESCC(C)C[C@H](CN)Cc1nncn1C1CC1
InChIInChI=1S/C12H22N4/c1-9(2)5-10(7-13)6-12-15-14-8-16(12)11-3-4-11/h8-11H,3-7,13H2,1-2H3/t10-/m0/s1
InChIKeyMEFZLFPTIYUOOC-JTQLQIEISA-N
XLogP1.78
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyclopropyl-1,2,4-triazol-3-yl)methanamine
CID 50988415
3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-methoxypropan-1-amine
CID 103160303
4-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 104503372
N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
CID 62696043
3-cyclopropyl-5-(2-methylpropyl)imidazol-4-amine
CID 62077316
(1R)-1-(4-cyclopentyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine
CID 94554729
2-(4-cyclobutyl-1,2,4-triazol-3-yl)ethanamine
CID 83873587
1-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
CID 130987230
1-(4-cyclohexyl-1,2,4-triazol-3-yl)-3-methylbutan-1-amine
CID 24707659
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3,3-dimethylbutan-2-amine
CID 115889958
4-cyclopropyl-3-[(2R)-2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 150471175
1-(4-cyclopropyl-1,2,4-triazol-3-yl)ethanamine
CID 62696618

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine?
The IUPAC name of (2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine (CID 104916252) is (2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine is CC(C)C[C@H](CN)Cc1nncn1C1CC1.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine?
The InChIKey is MEFZLFPTIYUOOC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N4/c1-9(2)5-10(7-13)6-12-15-14-8-16(12)11-3-4-11/h8-11H,3-7,13H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine?
(2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine has a molecular weight of 222.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 104916252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).