1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea

C21H22ClN5O3 — CID 90542095

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCn1nc(C2CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H22ClN5O3/c1-30-18-10-9-15(22)13-17(18)24-20(28)23-11-12-26-21(29)27(16-5-3-2-4-6-16)19(25-26)14-7-8-14/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H2,23,24,28)
InChIKeyQPCYPJWRLZRMBM-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.40
Rot. Bonds7

About 1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea (PubChem CID 90542095) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
PubChem CID90542095
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCn1nc(C2CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H22ClN5O3/c1-30-18-10-9-15(22)13-17(18)24-20(28)23-11-12-26-21(29)27(16-5-3-2-4-6-16)19(25-26)14-7-8-14/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H2,23,24,28)
InChIKeyQPCYPJWRLZRMBM-UHFFFAOYSA-N
XLogP3.40
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea with MolForge

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Related Compounds

1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 90542078
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90541979
2,5-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 90541943
1-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-3-(2-methoxyphenyl)urea
CID 121139465
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 71793444
1-(4-chlorophenyl)-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 90541991
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 71793760
1-(5-chloro-2-methoxyphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 2225448
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41095529
2-[2-(4-chlorophenyl)-2-oxoethyl]-5-cyclopropyl-4-phenyl-1,2,4-triazol-3-one
CID 90542428
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 55696937
1-[2-[1-(benzenesulfonyl)piperidin-4-yl]ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 50822738

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea (CID 90542095) is 1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea is COc1ccc(Cl)cc1NC(=O)NCCn1nc(C2CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea?
The InChIKey is QPCYPJWRLZRMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-30-18-10-9-15(22)13-17(18)24-20(28)23-11-12-26-21(29)27(16-5-3-2-4-6-16)19(25-26)14-7-8-14/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H2,23,24,28).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea has a molecular weight of 427.89 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea is sourced from PubChem (CID 90542095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).