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

C16H23N5OS — CID 969778

IUPACN-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(N(CC)CC)cc2)n[nH]1
InChIInChI=1S/C16H23N5OS/c1-4-14-18-16(20-19-14)23-11-15(22)17-12-7-9-13(10-8-12)21(5-2)6-3/h7-10H,4-6,11H2,1-3H3,(H,17,22)(H,18,19,20)
InChIKeyAPNZGOPATKBTFJ-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.94
Rot. Bonds8

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

N-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 969778) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID969778
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC NameN-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2ccc(N(CC)CC)cc2)n[nH]1
InChIInChI=1S/C16H23N5OS/c1-4-14-18-16(20-19-14)23-11-15(22)17-12-7-9-13(10-8-12)21(5-2)6-3/h7-10H,4-6,11H2,1-3H3,(H,17,22)(H,18,19,20)
InChIKeyAPNZGOPATKBTFJ-UHFFFAOYSA-N
XLogP2.94
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 969778) is N-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1nc(SCC(=O)Nc2ccc(N(CC)CC)cc2)n[nH]1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is APNZGOPATKBTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-4-14-18-16(20-19-14)23-11-15(22)17-12-7-9-13(10-8-12)21(5-2)6-3/h7-10H,4-6,11H2,1-3H3,(H,17,22)(H,18,19,20).
What are the key properties of N-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 333.46 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 969778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).