2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide

C18H23ClN4O3 — CID 91764558

IUPAC2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2cccc(C)c2Cl)C1
InChIInChI=1S/C18H23ClN4O3/c1-11-4-3-5-14(16(11)19)18(25)20-13-8-12(9-13)17-22-21-15(10-24)23(17)6-7-26-2/h3-5,12-13,24H,6-10H2,1-2H3,(H,20,25)
InChIKeyOAYVJOOTJYDKRY-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.05
Rot. Bonds7

About 2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide

2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide (PubChem CID 91764558) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide
PubChem CID91764558
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2cccc(C)c2Cl)C1
InChIInChI=1S/C18H23ClN4O3/c1-11-4-3-5-14(16(11)19)18(25)20-13-8-12(9-13)17-22-21-15(10-24)23(17)6-7-26-2/h3-5,12-13,24H,6-10H2,1-2H3,(H,20,25)
InChIKeyOAYVJOOTJYDKRY-UHFFFAOYSA-N
XLogP2.05
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide?
The IUPAC name of 2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide (CID 91764558) is 2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide?
The canonical SMILES for 2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide is COCCn1c(CO)nnc1C1CC(NC(=O)c2cccc(C)c2Cl)C1.
What is the InChIKey of 2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide?
The InChIKey is OAYVJOOTJYDKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-11-4-3-5-14(16(11)19)18(25)20-13-8-12(9-13)17-22-21-15(10-24)23(17)6-7-26-2/h3-5,12-13,24H,6-10H2,1-2H3,(H,20,25).
What are the key properties of 2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide?
2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide has a molecular weight of 378.86 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3-methylbenzamide is sourced from PubChem (CID 91764558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).