[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

C16H18N5OS3+ — CID 9331101

IUPAC[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[NH+](Cn2[nH]c(-c3cccs3)nc2=S)CC1
InChIInChI=1S/C16H17N5OS3/c22-15(13-4-2-10-25-13)20-7-5-19(6-8-20)11-21-16(23)17-14(18-21)12-3-1-9-24-12/h1-4,9-10H,5-8,11H2,(H,17,18,23)/p+1
InChIKeyHGAFBIIFXHWFKM-UHFFFAOYSA-O
MW392.56 g/mol
LogP1.73
Rot. Bonds4

About [4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (PubChem CID 9331101) has the molecular formula C16H18N5OS3+ and a molecular weight of 392.56 g/mol. Its IUPAC name is [4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
PubChem CID9331101
Molecular FormulaC16H18N5OS3+
Molecular Weight392.56 g/mol
Exact Mass392.07
IUPAC Name[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[NH+](Cn2[nH]c(-c3cccs3)nc2=S)CC1
InChIInChI=1S/C16H17N5OS3/c22-15(13-4-2-10-25-13)20-7-5-19(6-8-20)11-21-16(23)17-14(18-21)12-3-1-9-24-12/h1-4,9-10H,5-8,11H2,(H,17,18,23)/p+1
InChIKeyHGAFBIIFXHWFKM-UHFFFAOYSA-O
XLogP1.73
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331398
ethyl 1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7911137
(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
N-[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 4230629
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215
[4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331213
N-tert-butyl-2-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 9245127
[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7162031
(3aR,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331329
(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331345
(3aS,7aR)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9331281
[4-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331502

Frequently Asked Questions

What is the IUPAC name of [4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (CID 9331101) is [4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC[NH+](Cn2[nH]c(-c3cccs3)nc2=S)CC1.
What is the InChIKey of [4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The InChIKey is HGAFBIIFXHWFKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N5OS3/c22-15(13-4-2-10-25-13)20-7-5-19(6-8-20)11-21-16(23)17-14(18-21)12-3-1-9-24-12/h1-4,9-10H,5-8,11H2,(H,17,18,23)/p+1.
What are the key properties of [4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone has a molecular weight of 392.56 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 9331101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).