4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole

C13H15N5O4S2 — CID 4780644

IUPAC4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
SMILESCn1cnnc1Sc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O4S2/c1-16-9-14-15-13(16)23-12-5-4-10(8-11(12)18(19)20)24(21,22)17-6-2-3-7-17/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyOLAHBXGFMBWDQQ-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.66
Rot. Bonds5

About 4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole

4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole (PubChem CID 4780644) has the molecular formula C13H15N5O4S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
PubChem CID4780644
Molecular FormulaC13H15N5O4S2
Molecular Weight369.43 g/mol
Exact Mass369.06
IUPAC Name4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
SMILESCn1cnnc1Sc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O4S2/c1-16-9-14-15-13(16)23-12-5-4-10(8-11(12)18(19)20)24(21,22)17-6-2-3-7-17/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyOLAHBXGFMBWDQQ-UHFFFAOYSA-N
XLogP1.66
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
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azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
4-methyl-1-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylpiperidine
CID 24653626
4-[3-nitro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylmorpholine
CID 24653612
(3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine
CID 9282756
5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine
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(2S)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119366249
2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole
CID 29107164
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 24566866
(2,3,6-trimethylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 17391106
1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 24566868

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole (CID 4780644) is 4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole is Cn1cnnc1Sc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole?
The InChIKey is OLAHBXGFMBWDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4S2/c1-16-9-14-15-13(16)23-12-5-4-10(8-11(12)18(19)20)24(21,22)17-6-2-3-7-17/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of 4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole?
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole has a molecular weight of 369.43 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole is sourced from PubChem (CID 4780644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).