(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide

C11H16N4O2S — CID 99697012

IUPAC(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)[C@@H]1CCCO1
InChIInChI=1S/C11H16N4O2S/c16-10(8-2-1-5-17-8)12-6-9-13-14-11(18)15(9)7-3-4-7/h7-8H,1-6H2,(H,12,16)(H,14,18)/t8-/m0/s1
InChIKeyKTOWDEWFAIQNNE-QMMMGPOBSA-N
MW268.34 g/mol
LogP1.07
Rot. Bonds4

About (2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide

(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide (PubChem CID 99697012) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is (2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide
PubChem CID99697012
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide
SMILESO=C(NCc1n[nH]c(=S)n1C1CC1)[C@@H]1CCCO1
InChIInChI=1S/C11H16N4O2S/c16-10(8-2-1-5-17-8)12-6-9-13-14-11(18)15(9)7-3-4-7/h7-8H,1-6H2,(H,12,16)(H,14,18)/t8-/m0/s1
InChIKeyKTOWDEWFAIQNNE-QMMMGPOBSA-N
XLogP1.07
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.07
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 (2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide (CID 99697012) is (2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide is O=C(NCc1n[nH]c(=S)n1C1CC1)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide?
The InChIKey is KTOWDEWFAIQNNE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N4O2S/c16-10(8-2-1-5-17-8)12-6-9-13-14-11(18)15(9)7-3-4-7/h7-8H,1-6H2,(H,12,16)(H,14,18)/t8-/m0/s1.
What are the key properties of (2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide?
(2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide has a molecular weight of 268.34 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxolane-2-carboxamide is sourced from PubChem (CID 99697012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).