4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide

C16H20N6O2S — CID 47088132

IUPAC4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide
SMILESNC(=O)C1CN(Cn2nc(-c3cccnc3)n(C3CC3)c2=S)CCO1
InChIInChI=1S/C16H20N6O2S/c17-14(23)13-9-20(6-7-24-13)10-21-16(25)22(12-3-4-12)15(19-21)11-2-1-5-18-8-11/h1-2,5,8,12-13H,3-4,6-7,9-10H2,(H2,17,23)
InChIKeyYTJWQJVROQATTR-UHFFFAOYSA-N
MW360.44 g/mol
LogP0.95
Rot. Bonds5

About 4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide

4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide (PubChem CID 47088132) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide
PubChem CID47088132
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC Name4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide
SMILESNC(=O)C1CN(Cn2nc(-c3cccnc3)n(C3CC3)c2=S)CCO1
InChIInChI=1S/C16H20N6O2S/c17-14(23)13-9-20(6-7-24-13)10-21-16(25)22(12-3-4-12)15(19-21)11-2-1-5-18-8-11/h1-2,5,8,12-13H,3-4,6-7,9-10H2,(H2,17,23)
InChIKeyYTJWQJVROQATTR-UHFFFAOYSA-N
XLogP0.95
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide?
The IUPAC name of 4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide (CID 47088132) is 4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for 4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide?
The canonical SMILES for 4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide is NC(=O)C1CN(Cn2nc(-c3cccnc3)n(C3CC3)c2=S)CCO1.
What is the InChIKey of 4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide?
The InChIKey is YTJWQJVROQATTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S/c17-14(23)13-9-20(6-7-24-13)10-21-16(25)22(12-3-4-12)15(19-21)11-2-1-5-18-8-11/h1-2,5,8,12-13H,3-4,6-7,9-10H2,(H2,17,23).
What are the key properties of 4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide?
4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 47088132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).