(2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C16H16N4O2S — CID 8787157

IUPAC(2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncn1-c1ccccc1)C(=O)NCc1ccco1
InChIInChI=1S/C16H16N4O2S/c1-12(15(21)17-10-14-8-5-9-22-14)23-16-19-18-11-20(16)13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,17,21)/t12-/m1/s1
InChIKeyKBSKWGSPPAWBOX-GFCCVEGCSA-N
MW328.40 g/mol
LogP2.66
Rot. Bonds6

About (2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8787157) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is (2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8787157
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name(2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H](Sc1nncn1-c1ccccc1)C(=O)NCc1ccco1
InChIInChI=1S/C16H16N4O2S/c1-12(15(21)17-10-14-8-5-9-22-14)23-16-19-18-11-20(16)13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,17,21)/t12-/m1/s1
InChIKeyKBSKWGSPPAWBOX-GFCCVEGCSA-N
XLogP2.66
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(furan-2-ylmethyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7871695
N-(2-methylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616976
(2S)-N-(furan-2-ylmethyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 955200
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 46695491
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 51300461
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46616977
(2R)-N-(furan-2-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421293
(2S)-N-(furan-2-ylmethyl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propanamide
CID 51968266
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 7556136
(2R)-N-naphthalen-1-yl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40652783
(2R)-N-(furan-2-ylmethyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40550081
N-benzyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 46658516

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8787157) is (2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@@H](Sc1nncn1-c1ccccc1)C(=O)NCc1ccco1.
What is the InChIKey of (2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is KBSKWGSPPAWBOX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-12(15(21)17-10-14-8-5-9-22-14)23-16-19-18-11-20(16)13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3,(H,17,21)/t12-/m1/s1.
What are the key properties of (2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 328.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(furan-2-ylmethyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8787157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).