1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea

C25H24ClN5O4S — CID 19085171

IUPAC1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(-n2c(CO)nnc2CNC(=O)Nc2cccc(OC)c2)s1
InChIInChI=1S/C25H24ClN5O4S/c1-3-17-12-19(23(33)18-9-4-5-10-20(18)26)24(36-17)31-21(29-30-22(31)14-32)13-27-25(34)28-15-7-6-8-16(11-15)35-2/h4-12,32H,3,13-14H2,1-2H3,(H2,27,28,34)
InChIKeyDZQGTQPDFYFZHV-UHFFFAOYSA-N
MW526.02 g/mol
LogP4.60
Rot. Bonds9

About 1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea

1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea (PubChem CID 19085171) has the molecular formula C25H24ClN5O4S and a molecular weight of 526.02 g/mol. Its IUPAC name is 1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
PubChem CID19085171
Molecular FormulaC25H24ClN5O4S
Molecular Weight526.02 g/mol
Exact Mass525.12
IUPAC Name1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(-n2c(CO)nnc2CNC(=O)Nc2cccc(OC)c2)s1
InChIInChI=1S/C25H24ClN5O4S/c1-3-17-12-19(23(33)18-9-4-5-10-20(18)26)24(36-17)31-21(29-30-22(31)14-32)13-27-25(34)28-15-7-6-8-16(11-15)35-2/h4-12,32H,3,13-14H2,1-2H3,(H2,27,28,34)
InChIKeyDZQGTQPDFYFZHV-UHFFFAOYSA-N
XLogP4.60
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
CID 19085244
1-[[1-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]tetrazol-5-yl]methyl]-3-(3-methylphenyl)urea
CID 19085247
(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone
CID 19085173
1-[[4-[5-ethyl-3-(2-fluorobenzoyl)thiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methylphenyl)urea
CID 19085342
methyl 2-[4-(2-chlorobenzoyl)-5-[3-[[(2-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophen-2-yl]acetate
CID 86752705
4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid
CID 19085378
3-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]benzoic acid
CID 19085310
1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea
CID 67728158
3,4-dichloro-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
CID 19085349
2-[2-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]methylcarbamoyl]-3-ethylindol-1-yl]acetic acid
CID 19085319
1-(3-methoxyphenyl)-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]urea
CID 18565917
1-[[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3898346

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea (CID 19085171) is 1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea is CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(CO)nnc2CNC(=O)Nc2cccc(OC)c2)s1.
What is the InChIKey of 1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea?
The InChIKey is DZQGTQPDFYFZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4S/c1-3-17-12-19(23(33)18-9-4-5-10-20(18)26)24(36-17)31-21(29-30-22(31)14-32)13-27-25(34)28-15-7-6-8-16(11-15)35-2/h4-12,32H,3,13-14H2,1-2H3,(H2,27,28,34).
What are the key properties of 1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea?
1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea has a molecular weight of 526.02 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 19085171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).