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

C19H18N4O2S — CID 97074856

IUPAC(3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1n[nH]c(=S)n1-c1cccc(NC(=O)[C@H]2COc3ccccc3C2)c1
InChIInChI=1S/C19H18N4O2S/c1-12-21-22-19(26)23(12)16-7-4-6-15(10-16)20-18(24)14-9-13-5-2-3-8-17(13)25-11-14/h2-8,10,14H,9,11H2,1H3,(H,20,24)(H,22,26)/t14-/m1/s1
InChIKeyPNOXNJXFFADZLL-CQSZACIVSA-N
MW366.45 g/mol
LogP3.43
Rot. Bonds3

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

(3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97074856) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is (3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97074856
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name(3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1n[nH]c(=S)n1-c1cccc(NC(=O)[C@H]2COc3ccccc3C2)c1
InChIInChI=1S/C19H18N4O2S/c1-12-21-22-19(26)23(12)16-7-4-6-15(10-16)20-18(24)14-9-13-5-2-3-8-17(13)25-11-14/h2-8,10,14H,9,11H2,1H3,(H,20,24)(H,22,26)/t14-/m1/s1
InChIKeyPNOXNJXFFADZLL-CQSZACIVSA-N
XLogP3.43
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.43
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

(3S)-N-(3-methoxyphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 40840529
ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
CID 134041128
N-(3-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 16648344
(3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9245036
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
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 46628982
N-(3-amino-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 62057628
N-[3-(methylaminomethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119441088
(3S)-N-(3-acetamido-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95153639
N-[3-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041040
N-[3-(1H-benzimidazol-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134040998
(3S)-N-(3-pyridazin-3-yloxyphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 124607438

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 97074856) is (3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is Cc1n[nH]c(=S)n1-c1cccc(NC(=O)[C@H]2COc3ccccc3C2)c1.
What is the InChIKey of (3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is PNOXNJXFFADZLL-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-12-21-22-19(26)23(12)16-7-4-6-15(10-16)20-18(24)14-9-13-5-2-3-8-17(13)25-11-14/h2-8,10,14H,9,11H2,1H3,(H,20,24)(H,22,26)/t14-/m1/s1.
What are the key properties of (3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 366.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97074856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).