(2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide

C11H18N4O2S — CID 98517978

IUPAC(2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESC[C@@H](OCC1CC1)C(=O)NCc1n[nH]c(=S)n1C
InChIInChI=1S/C11H18N4O2S/c1-7(17-6-8-3-4-8)10(16)12-5-9-13-14-11(18)15(9)2/h7-8H,3-6H2,1-2H3,(H,12,16)(H,14,18)/t7-/m1/s1
InChIKeyMBAQTVHAMXXHRW-SSDOTTSWSA-N
MW270.36 g/mol
LogP0.91
Rot. Bonds6

About (2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide

(2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 98517978) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is (2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
PubChem CID98517978
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name(2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
SMILESC[C@@H](OCC1CC1)C(=O)NCc1n[nH]c(=S)n1C
InChIInChI=1S/C11H18N4O2S/c1-7(17-6-8-3-4-8)10(16)12-5-9-13-14-11(18)15(9)2/h7-8H,3-6H2,1-2H3,(H,12,16)(H,14,18)/t7-/m1/s1
InChIKeyMBAQTVHAMXXHRW-SSDOTTSWSA-N
XLogP0.91
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.91
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 (2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The IUPAC name of (2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (CID 98517978) is (2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.
What is the SMILES notation for (2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The canonical SMILES for (2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is C[C@@H](OCC1CC1)C(=O)NCc1n[nH]c(=S)n1C.
What is the InChIKey of (2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
The InChIKey is MBAQTVHAMXXHRW-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-7(17-6-8-3-4-8)10(16)12-5-9-13-14-11(18)15(9)2/h7-8H,3-6H2,1-2H3,(H,12,16)(H,14,18)/t7-/m1/s1.
What are the key properties of (2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?
(2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 270.36 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopropylmethoxy)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 98517978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).