N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C14H19N5OS — CID 974993

IUPACN-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C14H19N5OS/c1-3-19(4-2)12-7-5-11(6-8-12)17-13(20)9-21-14-15-10-16-18-14/h5-8,10H,3-4,9H2,1-2H3,(H,17,20)(H,15,16,18)
InChIKeyCEBUTWIMXJMQJC-UHFFFAOYSA-N
MW305.41 g/mol
LogP2.38
Rot. Bonds7

About N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 974993) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID974993
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC NameN-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C14H19N5OS/c1-3-19(4-2)12-7-5-11(6-8-12)17-13(20)9-21-14-15-10-16-18-14/h5-8,10H,3-4,9H2,1-2H3,(H,17,20)(H,15,16,18)
InChIKeyCEBUTWIMXJMQJC-UHFFFAOYSA-N
XLogP2.38
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.38
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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Related Compounds

N-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712238
propyl 4-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 7784954
N-(3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 712248
N-(4-fluorophenyl)-2-[methyl-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]acetamide
CID 7785109
N-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2374011
N-[4-(diethylamino)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530316
3-methyl-N-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]phenyl]butanamide
CID 7785004
N-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7976869
N-(3-iodophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2952564
N-[4-(diethylamino)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 40604446
N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784986
methyl 3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]benzoate
CID 2238286

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 974993) is N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CCN(CC)c1ccc(NC(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is CEBUTWIMXJMQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-3-19(4-2)12-7-5-11(6-8-12)17-13(20)9-21-14-15-10-16-18-14/h5-8,10H,3-4,9H2,1-2H3,(H,17,20)(H,15,16,18).
What are the key properties of N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 305.41 g/mol, XLogP of 2.38, 7 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-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 974993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).