N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide

C11H7ClN6OS — CID 176585431

IUPACN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)s1)c1ncn[nH]1
InChIInChI=1S/C11H7ClN6OS/c12-7-4-2-1-3-6(7)10-17-18-11(20-10)15-9(19)8-13-5-14-16-8/h1-5H,(H,13,14,16)(H,15,18,19)
InChIKeyBVLBZJBIZIUVFB-UHFFFAOYSA-N
MW306.74 g/mol
LogP2.23
Rot. Bonds3

About N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide

N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 176585431) has the molecular formula C11H7ClN6OS and a molecular weight of 306.74 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID176585431
Molecular FormulaC11H7ClN6OS
Molecular Weight306.74 g/mol
Exact Mass306.01
IUPAC NameN-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)s1)c1ncn[nH]1
InChIInChI=1S/C11H7ClN6OS/c12-7-4-2-1-3-6(7)10-17-18-11(20-10)15-9(19)8-13-5-14-16-8/h1-5H,(H,13,14,16)(H,15,18,19)
InChIKeyBVLBZJBIZIUVFB-UHFFFAOYSA-N
XLogP2.23
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 804912
5,6-dichloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 60576166
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 122134190
2,2,2-tribromo-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19256598
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1398313
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 19256591
(2S)-2-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,3-dimethylbutanamide
CID 119745126
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 754569
[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamodithioic acid
CID 10827169
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 176585441
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 1409785
(2S)-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide
CID 7121076

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide (CID 176585431) is N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide is O=C(Nc1nnc(-c2ccccc2Cl)s1)c1ncn[nH]1.
What is the InChIKey of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is BVLBZJBIZIUVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN6OS/c12-7-4-2-1-3-6(7)10-17-18-11(20-10)15-9(19)8-13-5-14-16-8/h1-5H,(H,13,14,16)(H,15,18,19).
What are the key properties of N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide?
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 306.74 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 176585431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).