(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone

C16H19N5O3S — CID 26761229

IUPAC(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H19N5O3S/c1-11-5-7-20(8-6-11)15(22)12-3-4-14(13(9-12)21(23)24)25-16-18-17-10-19(16)2/h3-4,9-11H,5-8H2,1-2H3
InChIKeyKYYFLTUTZCQQJL-UHFFFAOYSA-N
MW361.43 g/mol
LogP2.75
Rot. Bonds4

About (4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone

(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone (PubChem CID 26761229) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
PubChem CID26761229
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H19N5O3S/c1-11-5-7-20(8-6-11)15(22)12-3-4-14(13(9-12)21(23)24)25-16-18-17-10-19(16)2/h3-4,9-11H,5-8H2,1-2H3
InChIKeyKYYFLTUTZCQQJL-UHFFFAOYSA-N
XLogP2.75
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615
[4-(methylaminomethyl)piperidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone;hydrochloride
CID 119543164
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 120656235
(2S)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119366249
[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55337758
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23876377
(4-methyl-2-phenylpiperazin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 55452861
N-(2,3-dimethylcyclohexyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 46531671
(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 16962964
(2-cyclohexylimino-1-pyridinyl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 42930552
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 46516961
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone (CID 26761229) is (4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone is CC1CCN(C(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
The InChIKey is KYYFLTUTZCQQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-11-5-7-20(8-6-11)15(22)12-3-4-14(13(9-12)21(23)24)25-16-18-17-10-19(16)2/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of (4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone?
(4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone has a molecular weight of 361.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone is sourced from PubChem (CID 26761229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).