N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H23N5O2S — CID 8635578

IUPACN-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C18H23N5O2S/c1-2-3-11-19-17(25)20-15(24)12-26-18-21-16(13-9-10-13)23(22-18)14-7-5-4-6-8-14/h4-8,13H,2-3,9-12H2,1H3,(H2,19,20,24,25)
InChIKeyHAZSXRSSXGVNAO-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.86
Rot. Bonds8

About N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8635578) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8635578
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC NameN-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCNC(=O)NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C18H23N5O2S/c1-2-3-11-19-17(25)20-15(24)12-26-18-21-16(13-9-10-13)23(22-18)14-7-5-4-6-8-14/h4-8,13H,2-3,9-12H2,1H3,(H2,19,20,24,25)
InChIKeyHAZSXRSSXGVNAO-UHFFFAOYSA-N
XLogP2.86
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 7420493
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 8806077
2-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-propylacetamide
CID 9291637
ethyl N-[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 8014391
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8806083
N-carbamoyl-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300780
N-(5-chloro-2-methylphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7996181
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4798630
(2R)-2-[[2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-ethylpropanamide
CID 8843036
2-[(5-cyclohexyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 4814580
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7420600
methyl (2R)-2-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8806076

Frequently Asked Questions

What is the IUPAC name of N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8635578) is N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCNC(=O)NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1.
What is the InChIKey of N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HAZSXRSSXGVNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-2-3-11-19-17(25)20-15(24)12-26-18-21-16(13-9-10-13)23(22-18)14-7-5-4-6-8-14/h4-8,13H,2-3,9-12H2,1H3,(H2,19,20,24,25).
What are the key properties of N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 373.48 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylcarbamoyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8635578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).