(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

C18H20N4OS — CID 100638869

IUPAC(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
SMILESCc1n[nH]c(=S)n1-c1cccc(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1
InChIInChI=1S/C18H20N4OS/c1-9-20-21-18(24)22(9)13-4-2-3-12(8-13)19-17(23)16-14-10-5-6-11(7-10)15(14)16/h2-4,8,10-11,14-16H,5-7H2,1H3,(H,19,23)(H,21,24)/t10-,11-,14-,15-/m0/s1
InChIKeyWFDCGLBFFCZKBD-GVARAGBVSA-N
MW340.45 g/mol
LogP3.47
Rot. Bonds3

About (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

(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 (PubChem CID 100638869) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100638869
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name(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
SMILESCc1n[nH]c(=S)n1-c1cccc(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1
InChIInChI=1S/C18H20N4OS/c1-9-20-21-18(24)22(9)13-4-2-3-12(8-13)19-17(23)16-14-10-5-6-11(7-10)15(14)16/h2-4,8,10-11,14-16H,5-7H2,1H3,(H,19,23)(H,21,24)/t10-,11-,14-,15-/m0/s1
InChIKeyWFDCGLBFFCZKBD-GVARAGBVSA-N
XLogP3.47
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97074856
2-[(1R,2S)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide
CID 99705162
2-[(1S,2R)-2-methylcyclohexyl]oxy-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetamide
CID 99705166
N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3-(oxan-2-yl)propanamide
CID 102560928
(1R,2R,4R,5R)-N-(3-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98160421
(1S,2R,4R,5S)-N-(3-cyanophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98787879
(1S,2S,4S,5S)-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 6922380
(1R,2S,4S,5R)-N-(3,5-dimethylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98189669
(1R,2S,4R,5R)-N-(4-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98126766
(1S,2R,4R,5S)-N-(4-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98237630
3-amino-N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119733216

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1n[nH]c(=S)n1-c1cccc(NC(=O)C2[C@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1.
What is the InChIKey of (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?
The InChIKey is WFDCGLBFFCZKBD-GVARAGBVSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-9-20-21-18(24)22(9)13-4-2-3-12(8-13)19-17(23)16-14-10-5-6-11(7-10)15(14)16/h2-4,8,10-11,14-16H,5-7H2,1H3,(H,19,23)(H,21,24)/t10-,11-,14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 340.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100638869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).