N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide

C20H22N4O3S — CID 16580552

IUPACN-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3nnc(C(C)C)n3C3CC3)cc(=O)oc2c1
InChIInChI=1S/C20H22N4O3S/c1-11(2)19-22-23-20(24(19)15-5-6-15)28-10-13-8-18(26)27-17-9-14(21-12(3)25)4-7-16(13)17/h4,7-9,11,15H,5-6,10H2,1-3H3,(H,21,25)
InChIKeyIPCYQBUXQHVQEC-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.09
Rot. Bonds6

About N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide

N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide (PubChem CID 16580552) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
PubChem CID16580552
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3nnc(C(C)C)n3C3CC3)cc(=O)oc2c1
InChIInChI=1S/C20H22N4O3S/c1-11(2)19-22-23-20(24(19)15-5-6-15)28-10-13-8-18(26)27-17-9-14(21-12(3)25)4-7-16(13)17/h4,7-9,11,15H,5-6,10H2,1-3H3,(H,21,25)
InChIKeyIPCYQBUXQHVQEC-UHFFFAOYSA-N
XLogP4.09
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16534016
N-[4-[[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 93233790
N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16500025
N-[4-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16565343
N-[2-oxo-4-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-7-yl]acetamide
CID 41001174
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 9025611
N-[2-oxo-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-7-yl]acetamide
CID 16570793
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 24579080
N-[2-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]chromen-7-yl]acetamide
CID 46813124
N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16532498
N-[4-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 2465256
4-cyclopropyl-3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 18202064

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The IUPAC name of N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide (CID 16580552) is N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide.
What is the SMILES notation for N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The canonical SMILES for N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide is CC(=O)Nc1ccc2c(CSc3nnc(C(C)C)n3C3CC3)cc(=O)oc2c1.
What is the InChIKey of N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The InChIKey is IPCYQBUXQHVQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-11(2)19-22-23-20(24(19)15-5-6-15)28-10-13-8-18(26)27-17-9-14(21-12(3)25)4-7-16(13)17/h4,7-9,11,15H,5-6,10H2,1-3H3,(H,21,25).
What are the key properties of N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 16580552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).