4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine

C14H19N5 — CID 79730964

IUPAC4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc(-n3cncn3)cc2)CC1
InChIInChI=1S/C14H19N5/c15-11-1-3-12(4-2-11)18-13-5-7-14(8-6-13)19-10-16-9-17-19/h5-12,18H,1-4,15H2
InChIKeyRDDQAYNBJDXREX-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.95
Rot. Bonds3

About 4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine

4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine (PubChem CID 79730964) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine
PubChem CID79730964
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccc(-n3cncn3)cc2)CC1
InChIInChI=1S/C14H19N5/c15-11-1-3-12(4-2-11)18-13-5-7-14(8-6-13)19-10-16-9-17-19/h5-12,18H,1-4,15H2
InChIKeyRDDQAYNBJDXREX-UHFFFAOYSA-N
XLogP1.95
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine (CID 79730964) is 4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine is NC1CCC(Nc2ccc(-n3cncn3)cc2)CC1.
What is the InChIKey of 4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine?
The InChIKey is RDDQAYNBJDXREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c15-11-1-3-12(4-2-11)18-13-5-7-14(8-6-13)19-10-16-9-17-19/h5-12,18H,1-4,15H2.
What are the key properties of 4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine?
4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine has a molecular weight of 257.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1,2,4-triazol-1-yl)phenyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 79730964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).