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

C24H21Cl2N5O2S — CID 19085369

IUPAC1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea
SMILESCc1sc(-n2c(C)nnc2CNC(=O)Nc2ccccc2Cl)c(C(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C24H21Cl2N5O2S/c1-13-14(2)34-23(21(13)22(32)16-8-4-5-9-17(16)25)31-15(3)29-30-20(31)12-27-24(33)28-19-11-7-6-10-18(19)26/h4-11H,12H2,1-3H3,(H2,27,28,33)
InChIKeyPDNOKECYSOTROA-UHFFFAOYSA-N
MW514.44 g/mol
LogP6.11
Rot. Bonds6

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

1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea (PubChem CID 19085369) has the molecular formula C24H21Cl2N5O2S and a molecular weight of 514.44 g/mol. Its IUPAC name is 1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea
PubChem CID19085369
Molecular FormulaC24H21Cl2N5O2S
Molecular Weight514.44 g/mol
Exact Mass513.08
IUPAC Name1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea
SMILESCc1sc(-n2c(C)nnc2CNC(=O)Nc2ccccc2Cl)c(C(=O)c2ccccc2Cl)c1C
InChIInChI=1S/C24H21Cl2N5O2S/c1-13-14(2)34-23(21(13)22(32)16-8-4-5-9-17(16)25)31-15(3)29-30-20(31)12-27-24(33)28-19-11-7-6-10-18(19)26/h4-11H,12H2,1-3H3,(H2,27,28,33)
InChIKeyPDNOKECYSOTROA-UHFFFAOYSA-N
XLogP6.11
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[[4-[3-(2-chlorobenzoyl)-5-methylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
CID 19085244
N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 19085277
methyl 2-[4-(2-chlorobenzoyl)-5-[3-[[(3,4-dichlorobenzoyl)amino]methyl]-5-methyl-1,2,4-triazol-4-yl]thiophen-2-yl]acetate
CID 86752702
(E)-N-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
CID 19085297
3-[[4-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methylcarbamoyl]benzoic acid
CID 19085310
(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone
CID 19085173
(2-amino-4,5-dimethylthiophen-3-yl)-(2-chlorophenyl)methanone
CID 859637
1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea
CID 67727729
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)-5-ethylthiophen-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methoxyphenyl)urea
CID 19085171

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 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) is 1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea is Cc1sc(-n2c(C)nnc2CNC(=O)Nc2ccccc2Cl)c(C(=O)c2ccccc2Cl)c1C.
What is the InChIKey of 1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea?
The InChIKey is PDNOKECYSOTROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O2S/c1-13-14(2)34-23(21(13)22(32)16-8-4-5-9-17(16)25)31-15(3)29-30-20(31)12-27-24(33)28-19-11-7-6-10-18(19)26/h4-11H,12H2,1-3H3,(H2,27,28,33).
What are the key properties of 1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea?
1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea has a molecular weight of 514.44 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 19085369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).