N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H17N5O3S — CID 7675488

IUPACN-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1C(C)C
InChIInChI=1S/C14H17N5O3S/c1-9(2)18-8-15-17-14(18)23-7-13(20)16-12-5-4-11(19(21)22)6-10(12)3/h4-6,8-9H,7H2,1-3H3,(H,16,20)
InChIKeyLNXICXKKOVPPMF-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.81
Rot. Bonds6

About N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7675488) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7675488
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC NameN-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1C(C)C
InChIInChI=1S/C14H17N5O3S/c1-9(2)18-8-15-17-14(18)23-7-13(20)16-12-5-4-11(19(21)22)6-10(12)3/h4-6,8-9H,7H2,1-3H3,(H,16,20)
InChIKeyLNXICXKKOVPPMF-UHFFFAOYSA-N
XLogP2.81
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
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

N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352389
N-(2-methyl-4-nitrophenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4043986
N-[(1R)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126144287
N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126144286
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8971120
N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126161293
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 43868616
N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139065
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 35950250
N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55782604
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 4674077
N-(3-methylphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675745

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7675488) is N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nncn1C(C)C.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LNXICXKKOVPPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-9(2)18-8-15-17-14(18)23-7-13(20)16-12-5-4-11(19(21)22)6-10(12)3/h4-6,8-9H,7H2,1-3H3,(H,16,20).
What are the key properties of N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 335.39 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7675488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).