(3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C11H16F3N5OS — CID 95623465

IUPAC(3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(Cn1ncn(C)c1=S)[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H16F3N5OS/c1-16-6-15-19(10(16)21)7-17(2)8-3-4-18(9(8)20)5-11(12,13)14/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKeyJWVLHJULQBDTLJ-QMMMGPOBSA-N
MW323.34 g/mol
LogP1.00
Rot. Bonds4

About (3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 95623465) has the molecular formula C11H16F3N5OS and a molecular weight of 323.34 g/mol. Its IUPAC name is (3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID95623465
Molecular FormulaC11H16F3N5OS
Molecular Weight323.34 g/mol
Exact Mass323.10
IUPAC Name(3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(Cn1ncn(C)c1=S)[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C11H16F3N5OS/c1-16-6-15-19(10(16)21)7-17(2)8-3-4-18(9(8)20)5-11(12,13)14/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKeyJWVLHJULQBDTLJ-QMMMGPOBSA-N
XLogP1.00
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 95623465) is (3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CN(Cn1ncn(C)c1=S)[C@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of (3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is JWVLHJULQBDTLJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16F3N5OS/c1-16-6-15-19(10(16)21)7-17(2)8-3-4-18(9(8)20)5-11(12,13)14/h6,8H,3-5,7H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 323.34 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 95623465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).