cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide

C17H20N4O2S — CID 99636267

IUPACcis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide
SMILESCc1n[nH]c(=S)n1-c1cccc(NC(=O)[C@H]2CCC(=O)C[C@H]2C)c1
InChIInChI=1S/C17H20N4O2S/c1-10-8-14(22)6-7-15(10)16(23)18-12-4-3-5-13(9-12)21-11(2)19-20-17(21)24/h3-5,9-10,15H,6-8H2,1-2H3,(H,18,23)(H,20,24)/t10-,15+/m1/s1
InChIKeyVBPUWNIUZZVUOZ-BMIGLBTASA-N
MW344.44 g/mol
LogP3.18
Rot. Bonds3

About cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide

cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide (PubChem CID 99636267) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide
PubChem CID99636267
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Namecis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide
SMILESCc1n[nH]c(=S)n1-c1cccc(NC(=O)[C@H]2CCC(=O)C[C@H]2C)c1
InChIInChI=1S/C17H20N4O2S/c1-10-8-14(22)6-7-15(10)16(23)18-12-4-3-5-13(9-12)21-11(2)19-20-17(21)24/h3-5,9-10,15H,6-8H2,1-2H3,(H,18,23)(H,20,24)/t10-,15+/m1/s1
InChIKeyVBPUWNIUZZVUOZ-BMIGLBTASA-N
XLogP3.18
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S,5S)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 100638869
2-[(1R,2S)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide
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2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide
CID 99705166
(3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
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CID 102560928
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3-[(2-methylcyclopropanecarbonyl)amino]-N-[3-(5-methyltetrazol-1-yl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide (CID 99636267) is cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide is Cc1n[nH]c(=S)n1-c1cccc(NC(=O)[C@H]2CCC(=O)C[C@H]2C)c1.
What is the InChIKey of cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide?
The InChIKey is VBPUWNIUZZVUOZ-BMIGLBTASA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-10-8-14(22)6-7-15(10)16(23)18-12-4-3-5-13(9-12)21-11(2)19-20-17(21)24/h3-5,9-10,15H,6-8H2,1-2H3,(H,18,23)(H,20,24)/t10-,15+/m1/s1.
What are the key properties of cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide?
cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-methyl-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-4-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 99636267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).