3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide

C18H17ClN4O2S — CID 126800725

IUPAC3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESO=C(C=CC1=Cc2cc(Cl)ccc2OC1)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C18H17ClN4O2S/c19-13-2-5-15-12(8-13)7-11(10-25-15)1-6-17(24)20-9-16-21-22-18(26)23(16)14-3-4-14/h1-2,5-8,14H,3-4,9-10H2,(H,20,24)(H,22,26)
InChIKeyJMFXRYFIODAOAF-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.58
Rot. Bonds5

About 3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide

3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide (PubChem CID 126800725) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
PubChem CID126800725
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESO=C(C=CC1=Cc2cc(Cl)ccc2OC1)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C18H17ClN4O2S/c19-13-2-5-15-12(8-13)7-11(10-25-15)1-6-17(24)20-9-16-21-22-18(26)23(16)14-3-4-14/h1-2,5-8,14H,3-4,9-10H2,(H,20,24)(H,22,26)
InChIKeyJMFXRYFIODAOAF-UHFFFAOYSA-N
XLogP3.58
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide (CID 126800725) is 3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide is O=C(C=CC1=Cc2cc(Cl)ccc2OC1)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The InChIKey is JMFXRYFIODAOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c19-13-2-5-15-12(8-13)7-11(10-25-15)1-6-17(24)20-9-16-21-22-18(26)23(16)14-3-4-14/h1-2,5-8,14H,3-4,9-10H2,(H,20,24)(H,22,26).
What are the key properties of 3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide has a molecular weight of 388.88 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2H-chromen-3-yl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 126800725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).