N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide

C21H28N6OS — CID 129018637

IUPACN-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide
SMILESCc1cc(C)cc(Nc2nc(NCc3ccc(S(=O)NC(C)(C)C)cc3)n[nH]2)c1
InChIInChI=1S/C21H28N6OS/c1-14-10-15(2)12-17(11-14)23-20-24-19(25-26-20)22-13-16-6-8-18(9-7-16)29(28)27-21(3,4)5/h6-12,27H,13H2,1-5H3,(H3,22,23,24,25,26)
InChIKeyNEBCFFYQRHWVKP-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.19
Rot. Bonds7

About N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide

N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide (PubChem CID 129018637) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide.

Molecular Properties

Compound NameN-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide
PubChem CID129018637
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC NameN-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide
SMILESCc1cc(C)cc(Nc2nc(NCc3ccc(S(=O)NC(C)(C)C)cc3)n[nH]2)c1
InChIInChI=1S/C21H28N6OS/c1-14-10-15(2)12-17(11-14)23-20-24-19(25-26-20)22-13-16-6-8-18(9-7-16)29(28)27-21(3,4)5/h6-12,27H,13H2,1-5H3,(H3,22,23,24,25,26)
InChIKeyNEBCFFYQRHWVKP-UHFFFAOYSA-N
XLogP4.19
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(3,5-dichlorophenyl)-3-N-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 123450228
5-N-(3,5-dimethylphenyl)-3-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 129018651
2-N-(3,5-dimethylphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916401
3-N,5-N-bis[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 7325539
N-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,4-triazol-3-amine
CID 18778252
4-N-[(4-chlorophenyl)methyl]-2-N-(3,5-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918009
4-N-(3,5-dimethylphenyl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919933
3-N-[(4-chlorophenyl)methyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950656
5-N-(3,5-dichlorophenyl)-3-N-(furan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 78318898
2-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzoic acid
CID 78319024
N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
CID 143453247
5-N-(3-chloro-5-methylphenyl)-3-N-(1-methylsulfonylpiperidin-4-yl)-1H-1,2,4-triazole-3,5-diamine
CID 144695580

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide?
The IUPAC name of N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide (CID 129018637) is N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide.
What is the SMILES notation for N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide?
The canonical SMILES for N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide is Cc1cc(C)cc(Nc2nc(NCc3ccc(S(=O)NC(C)(C)C)cc3)n[nH]2)c1.
What is the InChIKey of N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide?
The InChIKey is NEBCFFYQRHWVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-14-10-15(2)12-17(11-14)23-20-24-19(25-26-20)22-13-16-6-8-18(9-7-16)29(28)27-21(3,4)5/h6-12,27H,13H2,1-5H3,(H3,22,23,24,25,26).
What are the key properties of N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide?
N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide has a molecular weight of 412.56 g/mol, XLogP of 4.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[[[5-(3,5-dimethylanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]benzenesulfinamide is sourced from PubChem (CID 129018637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).