1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide

C12H8ClFN6OS — CID 71878033

IUPAC1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nncs2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H8ClFN6OS/c1-6-10(11(21)16-12-18-15-5-22-12)17-19-20(6)7-2-3-9(14)8(13)4-7/h2-5H,1H3,(H,16,18,21)
InChIKeyLDHBUCRTIPSBIF-UHFFFAOYSA-N
MW338.76 g/mol
LogP2.47
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide

1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide (PubChem CID 71878033) has the molecular formula C12H8ClFN6OS and a molecular weight of 338.76 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
PubChem CID71878033
Molecular FormulaC12H8ClFN6OS
Molecular Weight338.76 g/mol
Exact Mass338.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nncs2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H8ClFN6OS/c1-6-10(11(21)16-12-18-15-5-22-12)17-19-20(6)7-2-3-9(14)8(13)4-7/h2-5H,1H3,(H,16,18,21)
InChIKeyLDHBUCRTIPSBIF-UHFFFAOYSA-N
XLogP2.47
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737
N-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 60581837
N-(1-amino-2-methylpropan-2-yl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 119524638
N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119996110
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677527
4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424487
1-(3-chloro-4-fluorophenyl)-5-methyl-N-(2-methylpiperidin-3-yl)triazole-4-carboxamide
CID 120576465
1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
1-(4-chlorophenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)triazole-4-carboxamide
CID 6484763
1-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-5-methyltriazole-4-carboxamide
CID 127030562
ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate
CID 2810969

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide (CID 71878033) is 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide is Cc1c(C(=O)Nc2nncs2)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The InChIKey is LDHBUCRTIPSBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN6OS/c1-6-10(11(21)16-12-18-15-5-22-12)17-19-20(6)7-2-3-9(14)8(13)4-7/h2-5H,1H3,(H,16,18,21).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide has a molecular weight of 338.76 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 71878033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).