2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide

C23H21Cl2N5OS2 — CID 42771902

IUPAC2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
SMILESCCN(CC)C(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2Cl)n1
InChIInChI=1S/C23H21Cl2N5OS2/c1-3-29(4-2)22(31)18-13-32-20(26-18)14-33-23-28-27-21(15-9-5-6-10-16(15)24)30(23)19-12-8-7-11-17(19)25/h5-13H,3-4,14H2,1-2H3
InChIKeyABTWZOVPWZNYNI-UHFFFAOYSA-N
MW518.50 g/mol
LogP6.47
Rot. Bonds8

About 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide

2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide (PubChem CID 42771902) has the molecular formula C23H21Cl2N5OS2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
PubChem CID42771902
Molecular FormulaC23H21Cl2N5OS2
Molecular Weight518.50 g/mol
Exact Mass517.06
IUPAC Name2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
SMILESCCN(CC)C(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2Cl)n1
InChIInChI=1S/C23H21Cl2N5OS2/c1-3-29(4-2)22(31)18-13-32-20(26-18)14-33-23-28-27-21(15-9-5-6-10-16(15)24)30(23)19-12-8-7-11-17(19)25/h5-13H,3-4,14H2,1-2H3
InChIKeyABTWZOVPWZNYNI-UHFFFAOYSA-N
XLogP6.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3428568
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 5243261
[2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3428565
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 5211148
2-[[5-(2-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3938230
N,N-diethyl-2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3552805
2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-hexyl-1,3-thiazole-4-carboxamide
CID 3972421
(4-benzylpiperazin-1-yl)-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3570932
2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 4551951
2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3999384
[2-[[4-(5-chloro-2-methylphenyl)-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3909275
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7149655

Frequently Asked Questions

What is the IUPAC name of 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide (CID 42771902) is 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide is CCN(CC)C(=O)c1csc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2Cl)n1.
What is the InChIKey of 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide?
The InChIKey is ABTWZOVPWZNYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5OS2/c1-3-29(4-2)22(31)18-13-32-20(26-18)14-33-23-28-27-21(15-9-5-6-10-16(15)24)30(23)19-12-8-7-11-17(19)25/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide?
2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42771902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).