N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide

C18H24N4O2 — CID 111460181

IUPACN-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCC3CCCC(O)C3)c2C)cc1
InChIInChI=1S/C18H24N4O2/c1-12-6-8-15(9-7-12)22-13(2)17(20-21-22)18(24)19-11-14-4-3-5-16(23)10-14/h6-9,14,16,23H,3-5,10-11H2,1-2H3,(H,19,24)
InChIKeyHXYNDBZUNCTARE-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.17
Rot. Bonds4

About N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide

N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 111460181) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
PubChem CID111460181
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC NameN-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)NCC3CCCC(O)C3)c2C)cc1
InChIInChI=1S/C18H24N4O2/c1-12-6-8-15(9-7-12)22-13(2)17(20-21-22)18(24)19-11-14-4-3-5-16(23)10-14/h6-9,14,16,23H,3-5,10-11H2,1-2H3,(H,19,24)
InChIKeyHXYNDBZUNCTARE-UHFFFAOYSA-N
XLogP2.17
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide (CID 111460181) is N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)NCC3CCCC(O)C3)c2C)cc1.
What is the InChIKey of N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is HXYNDBZUNCTARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12-6-8-15(9-7-12)22-13(2)17(20-21-22)18(24)19-11-14-4-3-5-16(23)10-14/h6-9,14,16,23H,3-5,10-11H2,1-2H3,(H,19,24).
What are the key properties of N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide?
N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 111460181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).