1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea

C14H13ClN8O3 — CID 1272338

IUPAC1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea
SMILESCOc1nc(OC)nc(-n2cnc(NC(=O)Nc3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C14H13ClN8O3/c1-25-13-19-11(20-14(21-13)26-2)23-7-16-10(22-23)18-12(24)17-9-5-3-8(15)4-6-9/h3-7H,1-2H3,(H2,17,18,22,24)
InChIKeyYPCJLRUBHKVNLD-UHFFFAOYSA-N
MW376.76 g/mol
LogP1.77
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea

1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea (PubChem CID 1272338) has the molecular formula C14H13ClN8O3 and a molecular weight of 376.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea
PubChem CID1272338
Molecular FormulaC14H13ClN8O3
Molecular Weight376.76 g/mol
Exact Mass376.08
IUPAC Name1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea
SMILESCOc1nc(OC)nc(-n2cnc(NC(=O)Nc3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C14H13ClN8O3/c1-25-13-19-11(20-14(21-13)26-2)23-7-16-10(22-23)18-12(24)17-9-5-3-8(15)4-6-9/h3-7H,1-2H3,(H2,17,18,22,24)
InChIKeyYPCJLRUBHKVNLD-UHFFFAOYSA-N
XLogP1.77
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.76
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3-chlorophenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 328377
1-(2-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 18807511
1-(4-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 816655
1-(3-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1H-1,2,4-triazol-3-yl]urea
CID 1256823
3-Amino-5-[(4-Chlorophenyl)amino]-N-(Propan-2-Yl)-1h-1,2,4-Triazole-1-Carboxamide
CID 118988348
4-chloro-N-(4-chloro-3-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62862884
4-chloro-N-(4-chloro-2-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62863063
2-N-(3-chloro-2-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80748483
2-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80748896
2-N-(2-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80756827
2-N-(5-chloro-2-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80773432
2-N-(4-chloro-2-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80781315

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea (CID 1272338) is 1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea is COc1nc(OC)nc(-n2cnc(NC(=O)Nc3ccc(Cl)cc3)n2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea?
The InChIKey is YPCJLRUBHKVNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN8O3/c1-25-13-19-11(20-14(21-13)26-2)23-7-16-10(22-23)18-12(24)17-9-5-3-8(15)4-6-9/h3-7H,1-2H3,(H2,17,18,22,24).
What are the key properties of 1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea?
1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea has a molecular weight of 376.76 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]urea is sourced from PubChem (CID 1272338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).