2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide

C18H18N4OS2 — CID 17455496

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
SMILESO=C(CSc1nncn1C1CC1)NC(c1ccccc1)c1cccs1
InChIInChI=1S/C18H18N4OS2/c23-16(11-25-18-21-19-12-22(18)14-8-9-14)20-17(15-7-4-10-24-15)13-5-2-1-3-6-13/h1-7,10,12,14,17H,8-9,11H2,(H,20,23)
InChIKeyMFEMFBPUZHMNPB-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.67
Rot. Bonds7

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 17455496) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID17455496
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
SMILESO=C(CSc1nncn1C1CC1)NC(c1ccccc1)c1cccs1
InChIInChI=1S/C18H18N4OS2/c23-16(11-25-18-21-19-12-22(18)14-8-9-14)20-17(15-7-4-10-24-15)13-5-2-1-3-6-13/h1-7,10,12,14,17H,8-9,11H2,(H,20,23)
InChIKeyMFEMFBPUZHMNPB-UHFFFAOYSA-N
XLogP3.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8880189
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40968487
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 16586652
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231124
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 9231123
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8569723
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46640187
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46588445
2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 43092998
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8806674
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40986235
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41167185

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide (CID 17455496) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide is O=C(CSc1nncn1C1CC1)NC(c1ccccc1)c1cccs1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is MFEMFBPUZHMNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c23-16(11-25-18-21-19-12-22(18)14-8-9-14)20-17(15-7-4-10-24-15)13-5-2-1-3-6-13/h1-7,10,12,14,17H,8-9,11H2,(H,20,23).
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 370.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 17455496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).