2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide

C17H21ClN4O3 — CID 135714879

IUPAC2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCC3)c2)c(=O)[nH]1
InChIInChI=1S/C17H21ClN4O3/c1-10-19-17(25)22(21-10)12-7-8-14(18)13(9-12)16(24)20-15(23)11-5-3-2-4-6-11/h7-9,11,15,23H,2-6H2,1H3,(H,20,24)(H,19,21,25)
InChIKeyYPLITLICSKIESC-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.15
Rot. Bonds4

About 2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide

2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide (PubChem CID 135714879) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide
PubChem CID135714879
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCC3)c2)c(=O)[nH]1
InChIInChI=1S/C17H21ClN4O3/c1-10-19-17(25)22(21-10)12-7-8-14(18)13(9-12)16(24)20-15(23)11-5-3-2-4-6-11/h7-9,11,15,23H,2-6H2,1H3,(H,20,24)(H,19,21,25)
InChIKeyYPLITLICSKIESC-UHFFFAOYSA-N
XLogP2.15
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide (CID 135714879) is 2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide is Cc1nn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCC3)c2)c(=O)[nH]1.
What is the InChIKey of 2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide?
The InChIKey is YPLITLICSKIESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-10-19-17(25)22(21-10)12-7-8-14(18)13(9-12)16(24)20-15(23)11-5-3-2-4-6-11/h7-9,11,15,23H,2-6H2,1H3,(H,20,24)(H,19,21,25).
What are the key properties of 2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide?
2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide has a molecular weight of 364.83 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cyclohexyl(hydroxy)methyl]-5-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 135714879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).