methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate

C13H16N4O4S — CID 8652966

IUPACmethyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccoc2C)n1C
InChIInChI=1S/C13H16N4O4S/c1-7-9(5-6-21-7)10-15-16-12(17(10)3)22-8(2)11(18)14-13(19)20-4/h5-6,8H,1-4H3,(H,14,18,19)/t8-/m1/s1
InChIKeyPNOHSBCIHWNCHB-MRVPVSSYSA-N
MW324.36 g/mol
LogP1.75
Rot. Bonds4

About methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate

methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate (PubChem CID 8652966) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
PubChem CID8652966
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Namemethyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
SMILESCOC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccoc2C)n1C
InChIInChI=1S/C13H16N4O4S/c1-7-9(5-6-21-7)10-15-16-12(17(10)3)22-8(2)11(18)14-13(19)20-4/h5-6,8H,1-4H3,(H,14,18,19)/t8-/m1/s1
InChIKeyPNOHSBCIHWNCHB-MRVPVSSYSA-N
XLogP1.75
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46621323
N-cyclopentyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18777548
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46621499
(2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8653555
(2R)-N-(cyclohexylmethyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40681873
(2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8725772
(2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8725706
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 51235176
(2S)-N-benzyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7427460
(2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 7427516
N-(3,4-difluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235169
(2S)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7427372

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate?
The IUPAC name of methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate (CID 8652966) is methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate.
What is the SMILES notation for methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate?
The canonical SMILES for methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate is COC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccoc2C)n1C.
What is the InChIKey of methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate?
The InChIKey is PNOHSBCIHWNCHB-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-7-9(5-6-21-7)10-15-16-12(17(10)3)22-8(2)11(18)14-13(19)20-4/h5-6,8H,1-4H3,(H,14,18,19)/t8-/m1/s1.
What are the key properties of methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate?
methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate has a molecular weight of 324.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate is sourced from PubChem (CID 8652966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).