1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea

C18H17ClFN5O3 — CID 2205998

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)c(OC)c1
InChIInChI=1S/C18H17ClFN5O3/c1-27-13-5-6-15(16(8-13)28-2)22-18(26)23-17-21-10-25(24-17)9-11-3-4-12(20)7-14(11)19/h3-8,10H,9H2,1-2H3,(H2,22,23,24,26)
InChIKeyPPPLPBCXRYECSO-UHFFFAOYSA-N
MW405.82 g/mol
LogP3.78
Rot. Bonds6

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea

1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea (PubChem CID 2205998) has the molecular formula C18H17ClFN5O3 and a molecular weight of 405.82 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea
PubChem CID2205998
Molecular FormulaC18H17ClFN5O3
Molecular Weight405.82 g/mol
Exact Mass405.10
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)c(OC)c1
InChIInChI=1S/C18H17ClFN5O3/c1-27-13-5-6-15(16(8-13)28-2)22-18(26)23-17-21-10-25(24-17)9-11-3-4-12(20)7-14(11)19/h3-8,10H,9H2,1-2H3,(H2,22,23,24,26)
InChIKeyPPPLPBCXRYECSO-UHFFFAOYSA-N
XLogP3.78
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea (CID 2205998) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)c(OC)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea?
The InChIKey is PPPLPBCXRYECSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O3/c1-27-13-5-6-15(16(8-13)28-2)22-18(26)23-17-21-10-25(24-17)9-11-3-4-12(20)7-14(11)19/h3-8,10H,9H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea?
1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 405.82 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 2205998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).