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

C17H23N5OS — CID 855140

IUPAC2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1C1CC1
InChIInChI=1S/C17H23N5OS/c1-4-22-16(12-5-6-12)19-20-17(22)24-11-15(23)18-13-7-9-14(10-8-13)21(2)3/h7-10,12H,4-6,11H2,1-3H3,(H,18,23)
InChIKeyRATLBBVRAPDCBK-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.97
Rot. Bonds7

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

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 855140) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID855140
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1C1CC1
InChIInChI=1S/C17H23N5OS/c1-4-22-16(12-5-6-12)19-20-17(22)24-11-15(23)18-13-7-9-14(10-8-13)21(2)3/h7-10,12H,4-6,11H2,1-3H3,(H,18,23)
InChIKeyRATLBBVRAPDCBK-UHFFFAOYSA-N
XLogP2.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (CID 855140) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is RATLBBVRAPDCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-4-22-16(12-5-6-12)19-20-17(22)24-11-15(23)18-13-7-9-14(10-8-13)21(2)3/h7-10,12H,4-6,11H2,1-3H3,(H,18,23).
What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 345.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 855140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).