N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine

C12H22N4 — CID 115889963

IUPACN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine
SMILESCCCCC(C)NCc1nncn1C1CC1
InChIInChI=1S/C12H22N4/c1-3-4-5-10(2)13-8-12-15-14-9-16(12)11-6-7-11/h9-11,13H,3-8H2,1-2H3
InChIKeyMAHXDPYJSIMLLY-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.28
Rot. Bonds7

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

N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine (PubChem CID 115889963) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine.

Molecular Properties

Compound NameN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine
PubChem CID115889963
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine
SMILESCCCCC(C)NCc1nncn1C1CC1
InChIInChI=1S/C12H22N4/c1-3-4-5-10(2)13-8-12-15-14-9-16(12)11-6-7-11/h9-11,13H,3-8H2,1-2H3
InChIKeyMAHXDPYJSIMLLY-UHFFFAOYSA-N
XLogP2.28
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine?
The IUPAC name of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine (CID 115889963) is N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine.
What is the SMILES notation for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine?
The canonical SMILES for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine is CCCCC(C)NCc1nncn1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine?
The InChIKey is MAHXDPYJSIMLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-3-4-5-10(2)13-8-12-15-14-9-16(12)11-6-7-11/h9-11,13H,3-8H2,1-2H3.
What are the key properties of N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine?
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine has a molecular weight of 222.34 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]hexan-2-amine is sourced from PubChem (CID 115889963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).