1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea

C20H22N6O3S — CID 42756190

IUPAC1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
SMILESCc1ccccc1CSc1nnc(CNC(=O)N(C)C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N6O3S/c1-14-6-4-5-7-15(14)13-30-20-23-22-18(12-21-19(27)24(2)3)25(20)16-8-10-17(11-9-16)26(28)29/h4-11H,12-13H2,1-3H3,(H,21,27)
InChIKeyUPNLDNAZEIPOJV-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.55
Rot. Bonds7

About 1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea

1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea (PubChem CID 42756190) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
PubChem CID42756190
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
SMILESCc1ccccc1CSc1nnc(CNC(=O)N(C)C)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N6O3S/c1-14-6-4-5-7-15(14)13-30-20-23-22-18(12-21-19(27)24(2)3)25(20)16-8-10-17(11-9-16)26(28)29/h4-11H,12-13H2,1-3H3,(H,21,27)
InChIKeyUPNLDNAZEIPOJV-UHFFFAOYSA-N
XLogP3.55
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.55
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

3,3-dimethyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 1064935
N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 42756185
N-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 3887894
1-(3-chlorophenyl)-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea
CID 1065810
N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]propanamide
CID 42756224
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 42746236
N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide
CID 3256321
N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]cyclopropanecarboxamide
CID 3524102
4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3541896
3,3-dimethyl-N-[[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butanamide
CID 1065041
1-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-nitrophenyl)urea
CID 42753423
1-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 42746889

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea (CID 42756190) is 1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea is Cc1ccccc1CSc1nnc(CNC(=O)N(C)C)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea?
The InChIKey is UPNLDNAZEIPOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-14-6-4-5-7-15(14)13-30-20-23-22-18(12-21-19(27)24(2)3)25(20)16-8-10-17(11-9-16)26(28)29/h4-11H,12-13H2,1-3H3,(H,21,27).
What are the key properties of 1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea?
1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea has a molecular weight of 426.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea is sourced from PubChem (CID 42756190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).