1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C14H16ClN3O2S — CID 78759597

IUPAC1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCCn1cnnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3O2S/c1-20-8-2-7-18-10-16-17-14(18)21-9-13(19)11-3-5-12(15)6-4-11/h3-6,10H,2,7-9H2,1H3
InChIKeyPNMSBHZTWOPYPO-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.94
Rot. Bonds8

About 1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 78759597) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID78759597
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCCn1cnnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3O2S/c1-20-8-2-7-18-10-16-17-14(18)21-9-13(19)11-3-5-12(15)6-4-11/h3-6,10H,2,7-9H2,1H3
InChIKeyPNMSBHZTWOPYPO-UHFFFAOYSA-N
XLogP2.94
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759462
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759386
5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 86921460
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5164487
3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 47095235
N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 43023067
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 2649911
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 87018068
N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51287068
5-chloro-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-methylbenzimidazole
CID 87018067
N-[2-(4-fluorophenyl)ethyl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37286588

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 78759597) is 1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCCn1cnnc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is PNMSBHZTWOPYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-20-8-2-7-18-10-16-17-14(18)21-9-13(19)11-3-5-12(15)6-4-11/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 325.82 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 78759597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).