1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide

C21H22ClN5OS — CID 78902164

IUPAC1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(N3CCSCC3)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN5OS/c1-15-24-20(25-27(15)19-8-4-17(22)5-9-19)21(28)23-14-16-2-6-18(7-3-16)26-10-12-29-13-11-26/h2-9H,10-14H2,1H3,(H,23,28)
InChIKeySHWFPBFVQAHCMC-UHFFFAOYSA-N
MW427.96 g/mol
LogP3.71
Rot. Bonds5

About 1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 78902164) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID78902164
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCc2ccc(N3CCSCC3)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN5OS/c1-15-24-20(25-27(15)19-8-4-17(22)5-9-19)21(28)23-14-16-2-6-18(7-3-16)26-10-12-29-13-11-26/h2-9H,10-14H2,1H3,(H,23,28)
InChIKeySHWFPBFVQAHCMC-UHFFFAOYSA-N
XLogP3.71
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 24548447
1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78879226
1-(4-chlorophenyl)-5-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
CID 78881980
1-(4-chlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 24538480
1-(4-chlorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
CID 78880112
1-(4-chlorophenyl)-5-methyl-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
CID 78881949
(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
1-(4-chlorophenyl)-5-methyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
CID 24542740
1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 78856116
1-(4-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2,4-triazole-3-carboxamide
CID 78824722
N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 86832361
1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 111433492

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 78902164) is 1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCc2ccc(N3CCSCC3)cc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is SHWFPBFVQAHCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-15-24-20(25-27(15)19-8-4-17(22)5-9-19)21(28)23-14-16-2-6-18(7-3-16)26-10-12-29-13-11-26/h2-9H,10-14H2,1H3,(H,23,28).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78902164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).