1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione

C21H24N8S — CID 9284976

IUPAC1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione
SMILESCc1ccc(-n2nnn(CN(C)[C@H](C)c3ccc(-n4cncn4)cc3)c2=S)c(C)c1
InChIInChI=1S/C21H24N8S/c1-15-5-10-20(16(2)11-15)29-21(30)28(24-25-29)14-26(4)17(3)18-6-8-19(9-7-18)27-13-22-12-23-27/h5-13,17H,14H2,1-4H3/t17-/m1/s1
InChIKeyNTJCKIGNVVIREV-QGZVFWFLSA-N
MW420.55 g/mol
LogP3.65
Rot. Bonds6

About 1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione

1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione (PubChem CID 9284976) has the molecular formula C21H24N8S and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione
PubChem CID9284976
Molecular FormulaC21H24N8S
Molecular Weight420.55 g/mol
Exact Mass420.18
IUPAC Name1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione
SMILESCc1ccc(-n2nnn(CN(C)[C@H](C)c3ccc(-n4cncn4)cc3)c2=S)c(C)c1
InChIInChI=1S/C21H24N8S/c1-15-5-10-20(16(2)11-15)29-21(30)28(24-25-29)14-26(4)17(3)18-6-8-19(9-7-18)27-13-22-12-23-27/h5-13,17H,14H2,1-4H3/t17-/m1/s1
InChIKeyNTJCKIGNVVIREV-QGZVFWFLSA-N
XLogP3.65
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione
CID 9284918
(1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 9284992
5-(2-methylphenyl)-3-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9285090
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-en-1-amine
CID 86907029
2-(2,4-dimethylphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 26422306
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 71912735
N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 27651283
1-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285124
N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide
CID 9280989
1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 56812053
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
N,5,6-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridazin-3-amine
CID 133488618

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione?
The IUPAC name of 1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione (CID 9284976) is 1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione is Cc1ccc(-n2nnn(CN(C)[C@H](C)c3ccc(-n4cncn4)cc3)c2=S)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione?
The InChIKey is NTJCKIGNVVIREV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N8S/c1-15-5-10-20(16(2)11-15)29-21(30)28(24-25-29)14-26(4)17(3)18-6-8-19(9-7-18)27-13-22-12-23-27/h5-13,17H,14H2,1-4H3/t17-/m1/s1.
What are the key properties of 1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione?
1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione has a molecular weight of 420.55 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione is sourced from PubChem (CID 9284976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).