(3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide

C17H19FN4O2S — CID 97107031

IUPAC(3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCCn1c(C2CC2)n[nH]c1=S)[C@H]1COc2ccc(F)cc2C1
InChIInChI=1S/C17H19FN4O2S/c18-13-3-4-14-11(8-13)7-12(9-24-14)16(23)19-5-6-22-15(10-1-2-10)20-21-17(22)25/h3-4,8,10,12H,1-2,5-7,9H2,(H,19,23)(H,21,25)/t12-/m1/s1
InChIKeyJMIVJZWWNMBBNB-GFCCVEGCSA-N
MW362.43 g/mol
LogP2.32
Rot. Bonds5

About (3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide

(3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97107031) has the molecular formula C17H19FN4O2S and a molecular weight of 362.43 g/mol. Its IUPAC name is (3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97107031
Molecular FormulaC17H19FN4O2S
Molecular Weight362.43 g/mol
Exact Mass362.12
IUPAC Name(3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NCCn1c(C2CC2)n[nH]c1=S)[C@H]1COc2ccc(F)cc2C1
InChIInChI=1S/C17H19FN4O2S/c18-13-3-4-14-11(8-13)7-12(9-24-14)16(23)19-5-6-22-15(10-1-2-10)20-21-17(22)25/h3-4,8,10,12H,1-2,5-7,9H2,(H,19,23)(H,21,25)/t12-/m1/s1
InChIKeyJMIVJZWWNMBBNB-GFCCVEGCSA-N
XLogP2.32
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide (CID 97107031) is (3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide is O=C(NCCn1c(C2CC2)n[nH]c1=S)[C@H]1COc2ccc(F)cc2C1.
What is the InChIKey of (3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is JMIVJZWWNMBBNB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19FN4O2S/c18-13-3-4-14-11(8-13)7-12(9-24-14)16(23)19-5-6-22-15(10-1-2-10)20-21-17(22)25/h3-4,8,10,12H,1-2,5-7,9H2,(H,19,23)(H,21,25)/t12-/m1/s1.
What are the key properties of (3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide?
(3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97107031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).