1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea

C13H16ClN5O3 — CID 72936303

IUPAC1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
SMILESO=C(NCCOCCO)Nc1ccc(-n2cncn2)c(Cl)c1
InChIInChI=1S/C13H16ClN5O3/c14-11-7-10(1-2-12(11)19-9-15-8-17-19)18-13(21)16-3-5-22-6-4-20/h1-2,7-9,20H,3-6H2,(H2,16,18,21)
InChIKeyAJHFSLQCIFETRI-UHFFFAOYSA-N
MW325.76 g/mol
LogP1.05
Rot. Bonds7

About 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea

1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea (PubChem CID 72936303) has the molecular formula C13H16ClN5O3 and a molecular weight of 325.76 g/mol. Its IUPAC name is 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
PubChem CID72936303
Molecular FormulaC13H16ClN5O3
Molecular Weight325.76 g/mol
Exact Mass325.09
IUPAC Name1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
SMILESO=C(NCCOCCO)Nc1ccc(-n2cncn2)c(Cl)c1
InChIInChI=1S/C13H16ClN5O3/c14-11-7-10(1-2-12(11)19-9-15-8-17-19)18-13(21)16-3-5-22-6-4-20/h1-2,7-9,20H,3-6H2,(H2,16,18,21)
InChIKeyAJHFSLQCIFETRI-UHFFFAOYSA-N
XLogP1.05
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-(2-hydroxyethyl)urea
CID 111426564
1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111474512
1-(3-chloro-4-piperidin-1-ylphenyl)-3-(3-hydroxypropyl)urea
CID 60611854
2-[[3-chloro-4-(1,2,4-triazol-1-yl)anilino]methylidene]propanedinitrile
CID 168542544
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
1-(3,4-dichlorophenyl)-3-[3-[(3,4-dichlorophenyl)carbamoylamino]propyl]urea
CID 4159166
1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea
CID 60611816
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-hydroxypentanamide
CID 79199960
1-(3-chloro-4-fluorophenyl)-3-(2-hydroxyethyl)urea
CID 47238015
2,4-dichloro-5-fluoro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 47049176
3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 55774971
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea?
The IUPAC name of 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea (CID 72936303) is 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea?
The canonical SMILES for 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea is O=C(NCCOCCO)Nc1ccc(-n2cncn2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea?
The InChIKey is AJHFSLQCIFETRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O3/c14-11-7-10(1-2-12(11)19-9-15-8-17-19)18-13(21)16-3-5-22-6-4-20/h1-2,7-9,20H,3-6H2,(H2,16,18,21).
What are the key properties of 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea?
1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea has a molecular weight of 325.76 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-3-[2-(2-hydroxyethoxy)ethyl]urea is sourced from PubChem (CID 72936303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).