3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile

C15H16N6O2S — CID 125137965

IUPAC3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile
SMILESCn1c(Sc2cc(C#N)ccc2[N+](=O)[O-])nnc1[C@@H]1CCCNC1
InChIInChI=1S/C15H16N6O2S/c1-20-14(11-3-2-6-17-9-11)18-19-15(20)24-13-7-10(8-16)4-5-12(13)21(22)23/h4-5,7,11,17H,2-3,6,9H2,1H3/t11-/m1/s1
InChIKeyMBVRCKZZZCSWAW-LLVKDONJSA-N
MW344.40 g/mol
LogP2.21
Rot. Bonds4

About 3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile

3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile (PubChem CID 125137965) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile
PubChem CID125137965
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile
SMILESCn1c(Sc2cc(C#N)ccc2[N+](=O)[O-])nnc1[C@@H]1CCCNC1
InChIInChI=1S/C15H16N6O2S/c1-20-14(11-3-2-6-17-9-11)18-19-15(20)24-13-7-10(8-16)4-5-12(13)21(22)23/h4-5,7,11,17H,2-3,6,9H2,1H3/t11-/m1/s1
InChIKeyMBVRCKZZZCSWAW-LLVKDONJSA-N
XLogP2.21
TPSA109.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
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

4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile
CID 133478602
4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 133339826
3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile
CID 133464096
acetic acid;2,5-dimethyl-3-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine
CID 154906586
2-methyl-6-[2-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 126433916
3-chloro-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 133304706
2-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 126452046
(3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126446949
4-methyl-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole;hydrochloride
CID 154906164
N,N-diethyl-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;hydrochloride
CID 154906350
(3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126428472
(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126441913

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile?
The IUPAC name of 3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile (CID 125137965) is 3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile is Cn1c(Sc2cc(C#N)ccc2[N+](=O)[O-])nnc1[C@@H]1CCCNC1.
What is the InChIKey of 3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile?
The InChIKey is MBVRCKZZZCSWAW-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-20-14(11-3-2-6-17-9-11)18-19-15(20)24-13-7-10(8-16)4-5-12(13)21(22)23/h4-5,7,11,17H,2-3,6,9H2,1H3/t11-/m1/s1.
What are the key properties of 3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile?
3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile has a molecular weight of 344.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-nitrobenzonitrile is sourced from PubChem (CID 125137965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).