1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine

C15H21N5 — CID 79458662

IUPAC1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine
SMILESCn1cnnc1-c1cccc(NC2CCCC(N)C2)c1
InChIInChI=1S/C15H21N5/c1-20-10-17-19-15(20)11-4-2-6-13(8-11)18-14-7-3-5-12(16)9-14/h2,4,6,8,10,12,14,18H,3,5,7,9,16H2,1H3
InChIKeyFFNXHCBMKBNQGK-UHFFFAOYSA-N
MW271.37 g/mol
LogP2.16
Rot. Bonds3

About 1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine

1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine (PubChem CID 79458662) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is 1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine
PubChem CID79458662
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC Name1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine
SMILESCn1cnnc1-c1cccc(NC2CCCC(N)C2)c1
InChIInChI=1S/C15H21N5/c1-20-10-17-19-15(20)11-4-2-6-13(8-11)18-14-7-3-5-12(16)9-14/h2,4,6,8,10,12,14,18H,3,5,7,9,16H2,1H3
InChIKeyFFNXHCBMKBNQGK-UHFFFAOYSA-N
XLogP2.16
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine?
The IUPAC name of 1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine (CID 79458662) is 1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine is Cn1cnnc1-c1cccc(NC2CCCC(N)C2)c1.
What is the InChIKey of 1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine?
The InChIKey is FFNXHCBMKBNQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5/c1-20-10-17-19-15(20)11-4-2-6-13(8-11)18-14-7-3-5-12(16)9-14/h2,4,6,8,10,12,14,18H,3,5,7,9,16H2,1H3.
What are the key properties of 1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine?
1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine has a molecular weight of 271.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 79458662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).