1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide

C17H15ClN6OS2 — CID 56544146

IUPAC1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)NCc3n[nH]c(=S)n3C)cc12
InChIInChI=1S/C17H15ClN6OS2/c1-9-10-7-13(15(25)19-8-14-20-21-17(26)23(14)2)27-16(10)24(22-9)12-6-4-3-5-11(12)18/h3-7H,8H2,1-2H3,(H,19,25)(H,21,26)
InChIKeyVGODXZQYUGXXHX-UHFFFAOYSA-N
MW418.94 g/mol
LogP3.77
Rot. Bonds4

About 1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide

1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 56544146) has the molecular formula C17H15ClN6OS2 and a molecular weight of 418.94 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID56544146
Molecular FormulaC17H15ClN6OS2
Molecular Weight418.94 g/mol
Exact Mass418.04
IUPAC Name1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)NCc3n[nH]c(=S)n3C)cc12
InChIInChI=1S/C17H15ClN6OS2/c1-9-10-7-13(15(25)19-8-14-20-21-17(26)23(14)2)27-16(10)24(22-9)12-6-4-3-5-11(12)18/h3-7H,8H2,1-2H3,(H,19,25)(H,21,26)
InChIKeyVGODXZQYUGXXHX-UHFFFAOYSA-N
XLogP3.77
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.94
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-3-methyl-N-[2-(methylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 119503929
ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 56557657
1-(2-chlorophenyl)-N-[2-(ethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119509052
1-(2-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120944170
1-(2-chlorophenyl)-N-[2-(cyclohexanecarbonylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55805890
1-(2-chlorophenyl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 86906254
1-(2-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 16546983
N-(2-amino-1-cyclopropylethyl)-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119617320
N-[2-(1-benzylimidazol-2-yl)ethyl]-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 134027528
1-(2-chlorophenyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55515718
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664450
N-(4-aminocyclohexyl)-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119478640

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 56544146) is 1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NCc3n[nH]c(=S)n3C)cc12.
What is the InChIKey of 1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is VGODXZQYUGXXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6OS2/c1-9-10-7-13(15(25)19-8-14-20-21-17(26)23(14)2)27-16(10)24(22-9)12-6-4-3-5-11(12)18/h3-7H,8H2,1-2H3,(H,19,25)(H,21,26).
What are the key properties of 1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 418.94 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 56544146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).