N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine

C12H22N4 — CID 115656537

IUPACN-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine
SMILESc1nncn1CCCCNC1CCCCC1
InChIInChI=1S/C12H22N4/c1-2-6-12(7-3-1)13-8-4-5-9-16-10-14-15-11-16/h10-13H,1-9H2
InChIKeyZCAGCPBWHDUOCV-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.98
Rot. Bonds6

About N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine

N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine (PubChem CID 115656537) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine.

Molecular Properties

Compound NameN-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine
PubChem CID115656537
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC NameN-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine
SMILESc1nncn1CCCCNC1CCCCC1
InChIInChI=1S/C12H22N4/c1-2-6-12(7-3-1)13-8-4-5-9-16-10-14-15-11-16/h10-13H,1-9H2
InChIKeyZCAGCPBWHDUOCV-UHFFFAOYSA-N
XLogP1.98
TPSA42.74 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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,2,4-triazol-4-yl)butyl]cyclopentanamine
CID 115656536
N,N'-dicyclohexyloctane-1,8-diamine;dihydrochloride
CID 3029604
N-(4-imidazol-1-ylbutyl)-4,4-dimethylcycloheptan-1-amine
CID 65083611
ethyl 1-[3-(cyclohexylamino)propyl]imidazole-4-carboxylate
CID 12025017
N'-cycloheptylbutane-1,4-diamine
CID 60894157
N-[4-(2-methylimidazol-1-yl)butyl]cyclopentanamine
CID 115654607
N-dodecylcyclohexanamine
CID 3679395
N-[5-(azocan-1-yl)pentyl]cyclopropanamine
CID 55070436
(2S)-1-methyl-N-[3-(1,2,4-triazol-4-yl)propyl]azepane-2-carboxamide
CID 97209651
N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine
CID 65073591
[1-[4-(cycloheptylamino)butyl]pyrrolidin-2-yl]methanol
CID 111114732
N-[3-(4,5-dimethylimidazol-1-yl)propyl]cyclopentanamine
CID 62564881

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine?
The IUPAC name of N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine (CID 115656537) is N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine.
What is the SMILES notation for N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine?
The canonical SMILES for N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine is c1nncn1CCCCNC1CCCCC1.
What is the InChIKey of N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine?
The InChIKey is ZCAGCPBWHDUOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-2-6-12(7-3-1)13-8-4-5-9-16-10-14-15-11-16/h10-13H,1-9H2.
What are the key properties of N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine?
N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine has a molecular weight of 222.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,4-triazol-4-yl)butyl]cyclohexanamine is sourced from PubChem (CID 115656537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).