1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea

C21H16ClN5O2 — CID 167744986

IUPAC1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2Cl)cc1)Nc1cn(-c2ccccc2)nn1
InChIInChI=1S/C21H16ClN5O2/c22-18-8-4-5-9-19(18)29-17-12-10-15(11-13-17)23-21(28)24-20-14-27(26-25-20)16-6-2-1-3-7-16/h1-14H,(H2,23,24,28)
InChIKeyPSFKPAQCVLOXSL-UHFFFAOYSA-N
MW405.85 g/mol
LogP5.36
Rot. Bonds5

About 1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea

1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea (PubChem CID 167744986) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea
PubChem CID167744986
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC Name1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea
SMILESO=C(Nc1ccc(Oc2ccccc2Cl)cc1)Nc1cn(-c2ccccc2)nn1
InChIInChI=1S/C21H16ClN5O2/c22-18-8-4-5-9-19(18)29-17-12-10-15(11-13-17)23-21(28)24-20-14-27(26-25-20)16-6-2-1-3-7-16/h1-14H,(H2,23,24,28)
InChIKeyPSFKPAQCVLOXSL-UHFFFAOYSA-N
XLogP5.36
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.85
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-chlorophenoxy)phenyl]-3-methylbut-2-enamide
CID 17488433
[4-(2-chlorophenoxy)phenyl]thiourea
CID 13275077
N-[4-(2-chlorophenoxy)phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 25386787
N-[4-(2-chlorophenoxy)phenyl]-1-hydroxycyclopentane-1-carboxamide
CID 112820322
N-[4-(2-chlorophenoxy)phenyl]-2-(3-cyano-1,2,4-triazol-4-yl)acetamide
CID 51288268
N-[4-(2-chlorophenoxy)phenyl]-2-cyanoacetamide
CID 168524296
(2S)-2-[4-(2-chlorophenoxy)anilino]-2-phenylacetamide
CID 25344822
N-[4-(2-chlorophenoxy)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46669153
1-(4-fluorophenyl)-3-(2-phenoxyphenyl)urea
CID 971524
1-(3-methyl-4-phenoxyphenyl)-3-(1-phenylpyrazol-4-yl)urea
CID 139434229
N-(4-bromophenyl)-1-phenyltriazole-4-carboxamide
CID 39087725
N-[4-(2-chlorophenoxy)phenyl]-6-methylpyridine-3-carboxamide
CID 30291841

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea?
The IUPAC name of 1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea (CID 167744986) is 1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea.
What is the SMILES notation for 1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea?
The canonical SMILES for 1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea is O=C(Nc1ccc(Oc2ccccc2Cl)cc1)Nc1cn(-c2ccccc2)nn1.
What is the InChIKey of 1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea?
The InChIKey is PSFKPAQCVLOXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c22-18-8-4-5-9-19(18)29-17-12-10-15(11-13-17)23-21(28)24-20-14-27(26-25-20)16-6-2-1-3-7-16/h1-14H,(H2,23,24,28).
What are the key properties of 1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea?
1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea has a molecular weight of 405.85 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenoxy)phenyl]-3-(1-phenyltriazol-4-yl)urea is sourced from PubChem (CID 167744986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).