4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione

C14H15N5O4S3 — CID 42631950

IUPAC4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)Cc2n[nH]c(=S)n2N)cc1
InChIInChI=1S/C14H15N5O4S3/c1-9-2-4-10(5-3-9)26(22,23)12-7-16-6-11(12)25(20,21)8-13-17-18-14(24)19(13)15/h2-7,16H,8,15H2,1H3,(H,18,24)
InChIKeyDPSFOTQNDLKPRU-UHFFFAOYSA-N
MW413.51 g/mol
LogP1.10
Rot. Bonds5

About 4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 42631950) has the molecular formula C14H15N5O4S3 and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID42631950
Molecular FormulaC14H15N5O4S3
Molecular Weight413.51 g/mol
Exact Mass413.03
IUPAC Name4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)Cc2n[nH]c(=S)n2N)cc1
InChIInChI=1S/C14H15N5O4S3/c1-9-2-4-10(5-3-9)26(22,23)12-7-16-6-11(12)25(20,21)8-13-17-18-14(24)19(13)15/h2-7,16H,8,15H2,1H3,(H,18,24)
InChIKeyDPSFOTQNDLKPRU-UHFFFAOYSA-N
XLogP1.10
TPSA143.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione (CID 42631950) is 4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)Cc2n[nH]c(=S)n2N)cc1.
What is the InChIKey of 4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DPSFOTQNDLKPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S3/c1-9-2-4-10(5-3-9)26(22,23)12-7-16-6-11(12)25(20,21)8-13-17-18-14(24)19(13)15/h2-7,16H,8,15H2,1H3,(H,18,24).
What are the key properties of 4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 413.51 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 42631950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).