1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide

C21H21ClN4O2 — CID 60530755

IUPAC1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide
SMILESO=C(Nc1cccc(OCCn2cncn2)c1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H21ClN4O2/c22-17-7-5-16(6-8-17)21(9-2-10-21)20(27)25-18-3-1-4-19(13-18)28-12-11-26-15-23-14-24-26/h1,3-8,13-15H,2,9-12H2,(H,25,27)
InChIKeyRGFOCCZREHIJEZ-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.07
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide

1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide (PubChem CID 60530755) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide
PubChem CID60530755
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide
SMILESO=C(Nc1cccc(OCCn2cncn2)c1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C21H21ClN4O2/c22-17-7-5-16(6-8-17)21(9-2-10-21)20(27)25-18-3-1-4-19(13-18)28-12-11-26-15-23-14-24-26/h1,3-8,13-15H,2,9-12H2,(H,25,27)
InChIKeyRGFOCCZREHIJEZ-UHFFFAOYSA-N
XLogP4.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939727
3-(3,5-dimethylphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769708
2-(4-phenoxyphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]acetamide
CID 55769676
4-phenyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55880866
(2R)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]piperidine-2-carboxamide
CID 119859094
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 55882138
4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55769546
2-(4-methoxyphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769296
2-amino-2-(oxan-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]acetamide;dihydrochloride
CID 120798729
3-(4-morpholin-4-ylsulfonylphenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55880350
1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide
CID 55514323
6-propan-2-yloxy-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]pyridine-3-carboxamide
CID 55880611

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide (CID 60530755) is 1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide is O=C(Nc1cccc(OCCn2cncn2)c1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide?
The InChIKey is RGFOCCZREHIJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-17-7-5-16(6-8-17)21(9-2-10-21)20(27)25-18-3-1-4-19(13-18)28-12-11-26-15-23-14-24-26/h1,3-8,13-15H,2,9-12H2,(H,25,27).
What are the key properties of 1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide?
1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 60530755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).