(2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C15H20N4O2S2 — CID 99629136

IUPAC(2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESC[C@H](C(=O)N[C@@H]1CCCC[C@@H]1O)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C15H20N4O2S2/c1-9(14(21)16-10-5-2-3-6-11(10)20)19-13(17-18-15(19)22)12-7-4-8-23-12/h4,7-11,20H,2-3,5-6H2,1H3,(H,16,21)(H,18,22)/t9-,10-,11+/m1/s1
InChIKeyNDHCULMULBBVPL-MXWKQRLJSA-N
MW352.49 g/mol
LogP2.65
Rot. Bonds4

About (2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

(2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 99629136) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is (2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID99629136
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Name(2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESC[C@H](C(=O)N[C@@H]1CCCC[C@@H]1O)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C15H20N4O2S2/c1-9(14(21)16-10-5-2-3-6-11(10)20)19-13(17-18-15(19)22)12-7-4-8-23-12/h4,7-11,20H,2-3,5-6H2,1H3,(H,16,21)(H,18,22)/t9-,10-,11+/m1/s1
InChIKeyNDHCULMULBBVPL-MXWKQRLJSA-N
XLogP2.65
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.65
H-Bond Donors ≤ 53
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 (2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of (2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 99629136) is (2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for (2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for (2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is C[C@H](C(=O)N[C@@H]1CCCC[C@@H]1O)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of (2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is NDHCULMULBBVPL-MXWKQRLJSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-9(14(21)16-10-5-2-3-6-11(10)20)19-13(17-18-15(19)22)12-7-4-8-23-12/h4,7-11,20H,2-3,5-6H2,1H3,(H,16,21)(H,18,22)/t9-,10-,11+/m1/s1.
What are the key properties of (2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
(2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 352.49 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2S)-2-hydroxycyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 99629136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).