N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide

C12H14N6O3S — CID 47079896

IUPACN,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide
SMILESCc1nnc(Sc2ncccc2[N+](=O)[O-])n1CC(=O)N(C)C
InChIInChI=1S/C12H14N6O3S/c1-8-14-15-12(17(8)7-10(19)16(2)3)22-11-9(18(20)21)5-4-6-13-11/h4-6H,7H2,1-3H3
InChIKeyPVJMYDUNXLZSMT-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.13
Rot. Bonds5

About N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide

N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide (PubChem CID 47079896) has the molecular formula C12H14N6O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide
PubChem CID47079896
Molecular FormulaC12H14N6O3S
Molecular Weight322.35 g/mol
Exact Mass322.08
IUPAC NameN,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide
SMILESCc1nnc(Sc2ncccc2[N+](=O)[O-])n1CC(=O)N(C)C
InChIInChI=1S/C12H14N6O3S/c1-8-14-15-12(17(8)7-10(19)16(2)3)22-11-9(18(20)21)5-4-6-13-11/h4-6H,7H2,1-3H3
InChIKeyPVJMYDUNXLZSMT-UHFFFAOYSA-N
XLogP1.13
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.13
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

2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine
CID 15141760
4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol
CID 137130304
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733
4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 6493023
N,N-diethyl-3-[(3-nitro-2-pyridinyl)sulfanyl]aniline
CID 131710724
2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
CID 17399569
4-[4-(4-methylphenyl)-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 18200000
[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride
CID 134101557
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
ethyl 4-[(E)-N'-(3-nitro-2-pyridinyl)carbamimidoyl]piperazine-1-carboxylate
CID 133185650
N-ethyl-N-(3-nitro-2-pyridinyl)propanamide
CID 155572515
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide (CID 47079896) is N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide is Cc1nnc(Sc2ncccc2[N+](=O)[O-])n1CC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide?
The InChIKey is PVJMYDUNXLZSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3S/c1-8-14-15-12(17(8)7-10(19)16(2)3)22-11-9(18(20)21)5-4-6-13-11/h4-6H,7H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide?
N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide has a molecular weight of 322.35 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 47079896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).