2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide

C20H21N7O3S — CID 126197184

IUPAC2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide
SMILESCc1nc(Sc2ccc(/C=N\NC(=O)CNc3ccc(C)c(C)c3)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C20H21N7O3S/c1-12-4-6-16(8-13(12)2)21-11-19(28)25-22-10-15-5-7-18(17(9-15)27(29)30)31-20-23-14(3)24-26-20/h4-10,21H,11H2,1-3H3,(H,25,28)(H,23,24,26)/b22-10-
InChIKeyCJHFHGVWKICMSY-YVNNLAQVSA-N
MW439.50 g/mol
LogP3.35
Rot. Bonds8

About 2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide

2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide (PubChem CID 126197184) has the molecular formula C20H21N7O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide
PubChem CID126197184
Molecular FormulaC20H21N7O3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide
SMILESCc1nc(Sc2ccc(/C=N\NC(=O)CNc3ccc(C)c(C)c3)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C20H21N7O3S/c1-12-4-6-16(8-13(12)2)21-11-19(28)25-22-10-15-5-7-18(17(9-15)27(29)30)31-20-23-14(3)24-26-20/h4-10,21H,11H2,1-3H3,(H,25,28)(H,23,24,26)/b22-10-
InChIKeyCJHFHGVWKICMSY-YVNNLAQVSA-N
XLogP3.35
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342
2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide
CID 126117747
(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 21381290
N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 758785
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9031064
2-(3,4-dimethylanilino)-N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]acetamide
CID 135788625
2-anilino-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide
CID 679045
[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea
CID 126198756
2-(2,4-dichlorophenoxy)-N-[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]acetamide
CID 126199910
N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3466247
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029664
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 5435758

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide (CID 126197184) is 2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide is Cc1nc(Sc2ccc(/C=N\NC(=O)CNc3ccc(C)c(C)c3)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide?
The InChIKey is CJHFHGVWKICMSY-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H21N7O3S/c1-12-4-6-16(8-13(12)2)21-11-19(28)25-22-10-15-5-7-18(17(9-15)27(29)30)31-20-23-14(3)24-26-20/h4-10,21H,11H2,1-3H3,(H,25,28)(H,23,24,26)/b22-10-.
What are the key properties of 2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide?
2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide has a molecular weight of 439.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide is sourced from PubChem (CID 126197184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).