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

C24H22ClN5O3S — CID 19085244

IUPAC1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCc2nnc(C)n2-c2sc(C)cc2C(=O)c2ccccc2Cl)c1
InChIInChI=1S/C24H22ClN5O3S/c1-14-11-19(22(31)18-9-4-5-10-20(18)25)23(34-14)30-15(2)28-29-21(30)13-26-24(32)27-16-7-6-8-17(12-16)33-3/h4-12H,13H2,1-3H3,(H2,26,27,32)
InChIKeyGDWNTVRNMNXBJF-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.16
Rot. Bonds7

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

1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea (PubChem CID 19085244) has the molecular formula C24H22ClN5O3S and a molecular weight of 495.99 g/mol. Its IUPAC name is 1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
PubChem CID19085244
Molecular FormulaC24H22ClN5O3S
Molecular Weight495.99 g/mol
Exact Mass495.11
IUPAC Name1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NCc2nnc(C)n2-c2sc(C)cc2C(=O)c2ccccc2Cl)c1
InChIInChI=1S/C24H22ClN5O3S/c1-14-11-19(22(31)18-9-4-5-10-20(18)25)23(34-14)30-15(2)28-29-21(30)13-26-24(32)27-16-7-6-8-17(12-16)33-3/h4-12H,13H2,1-3H3,(H2,26,27,32)
InChIKeyGDWNTVRNMNXBJF-UHFFFAOYSA-N
XLogP5.16
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
CID 19085171
4-(2-chlorobenzoyl)-5-[3-[[(3-chlorophenyl)carbamoylamino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophene-2-carboxylic acid
CID 19085378
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
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
1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea
CID 19085369
3-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]benzoic acid
CID 19085310
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-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methoxyphenyl)urea
CID 122252739
1-(3-methoxyphenyl)-3-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065896
1-(3-methoxyphenyl)-3-[[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065932
1-(3-methoxyphenyl)-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]urea
CID 18565917

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea (CID 19085244) is 1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NCc2nnc(C)n2-c2sc(C)cc2C(=O)c2ccccc2Cl)c1.
What is the InChIKey of 1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea?
The InChIKey is GDWNTVRNMNXBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S/c1-14-11-19(22(31)18-9-4-5-10-20(18)25)23(34-14)30-15(2)28-29-21(30)13-26-24(32)27-16-7-6-8-17(12-16)33-3/h4-12H,13H2,1-3H3,(H2,26,27,32).
What are the key properties of 1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea?
1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea has a molecular weight of 495.99 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 19085244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).