N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide

C16H20N4O — CID 36516925

IUPACN-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)C1CCCCC1
InChIInChI=1S/C16H20N4O/c21-16(14-4-2-1-3-5-14)19-15-8-6-13(7-9-15)10-20-12-17-11-18-20/h6-9,11-12,14H,1-5,10H2,(H,19,21)
InChIKeyOVSUOHPOXYRLSH-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.85
Rot. Bonds4

About N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide

N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide (PubChem CID 36516925) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide
PubChem CID36516925
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC NameN-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)C1CCCCC1
InChIInChI=1S/C16H20N4O/c21-16(14-4-2-1-3-5-14)19-15-8-6-13(7-9-15)10-20-12-17-11-18-20/h6-9,11-12,14H,1-5,10H2,(H,19,21)
InChIKeyOVSUOHPOXYRLSH-UHFFFAOYSA-N
XLogP2.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide (CID 36516925) is N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide is O=C(Nc1ccc(Cn2cncn2)cc1)C1CCCCC1.
What is the InChIKey of N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide?
The InChIKey is OVSUOHPOXYRLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-16(14-4-2-1-3-5-14)19-15-8-6-13(7-9-15)10-20-12-17-11-18-20/h6-9,11-12,14H,1-5,10H2,(H,19,21).
What are the key properties of N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide?
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]cyclohexanecarboxamide has a molecular weight of 284.36 g/mol, XLogP of 2.85, 4 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-1-ylmethyl)phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 36516925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).