2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

C14H18N4O2S — CID 64518766

IUPAC2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESCOc1ccc(SCC(=O)NCCCc2ncn[nH]2)cc1
InChIInChI=1S/C14H18N4O2S/c1-20-11-4-6-12(7-5-11)21-9-14(19)15-8-2-3-13-16-10-17-18-13/h4-7,10H,2-3,8-9H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyJBXBYGHZFMFNHT-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.65
Rot. Bonds8

About 2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (PubChem CID 64518766) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
PubChem CID64518766
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESCOc1ccc(SCC(=O)NCCCc2ncn[nH]2)cc1
InChIInChI=1S/C14H18N4O2S/c1-20-11-4-6-12(7-5-11)21-9-14(19)15-8-2-3-13-16-10-17-18-13/h4-7,10H,2-3,8-9H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyJBXBYGHZFMFNHT-UHFFFAOYSA-N
XLogP1.65
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64546662
2-(4-ethoxyphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64530215
N-(5-hydroxypentyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 107318867
2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64517612
2-(2-methoxyphenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64547664
N-[3-(3-methoxyphenyl)propyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 30397462
5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62032850
2-(4-methoxyphenyl)sulfanyl-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 92683988
4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 79001382
3-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 64519181
3-(4-fluorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64548082
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (CID 64518766) is 2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is COc1ccc(SCC(=O)NCCCc2ncn[nH]2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The InChIKey is JBXBYGHZFMFNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-20-11-4-6-12(7-5-11)21-9-14(19)15-8-2-3-13-16-10-17-18-13/h4-7,10H,2-3,8-9H2,1H3,(H,15,19)(H,16,17,18).
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide has a molecular weight of 306.39 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is sourced from PubChem (CID 64518766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).