[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone

C23H19N5O3S — CID 55465517

IUPAC[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone
SMILESCCCn1c(Sc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])nnc1-c1ccncc1
InChIInChI=1S/C23H19N5O3S/c1-2-14-27-22(17-10-12-24-13-11-17)25-26-23(27)32-20-9-8-18(15-19(20)28(30)31)21(29)16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3
InChIKeySZKXDJCAPZJYPS-UHFFFAOYSA-N
MW445.50 g/mol
LogP5.04
Rot. Bonds8

About [3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone

[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone (PubChem CID 55465517) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is [3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone
PubChem CID55465517
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone
SMILESCCCn1c(Sc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])nnc1-c1ccncc1
InChIInChI=1S/C23H19N5O3S/c1-2-14-27-22(17-10-12-24-13-11-17)25-26-23(27)32-20-9-8-18(15-19(20)28(30)31)21(29)16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3
InChIKeySZKXDJCAPZJYPS-UHFFFAOYSA-N
XLogP5.04
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.04
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

4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 4278118
(2R)-N-phenyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7681860
N'-[(2R)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]benzohydrazide
CID 8956180
N-(3-nitrophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681915
N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681919
2-nitro-4-[(4-pentyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 44529027
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
(2S)-1-(4-fluorophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7681880
N-benzyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 43017997
[3-nitro-4-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylphenyl]-phenylmethanone
CID 24508498
[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone
CID 51124763
N-(2,5-dimethylphenyl)-2-phenyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46675003

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone?
The IUPAC name of [3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone (CID 55465517) is [3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone.
What is the SMILES notation for [3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone?
The canonical SMILES for [3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone is CCCn1c(Sc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])nnc1-c1ccncc1.
What is the InChIKey of [3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone?
The InChIKey is SZKXDJCAPZJYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-2-14-27-22(17-10-12-24-13-11-17)25-26-23(27)32-20-9-8-18(15-19(20)28(30)31)21(29)16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3.
What are the key properties of [3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone?
[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone has a molecular weight of 445.50 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone is sourced from PubChem (CID 55465517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).