1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole

C15H17N7S — CID 47068541

IUPAC1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
SMILESC=CCn1cnnc1SCc1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C15H17N7S/c1-4-8-21-10-16-18-15(21)23-9-13-17-19-20-22(13)14-11(2)6-5-7-12(14)3/h4-7,10H,1,8-9H2,2-3H3
InChIKeyFFPZEYLTNZSCRS-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.35
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole

1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole (PubChem CID 47068541) has the molecular formula C15H17N7S and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
PubChem CID47068541
Molecular FormulaC15H17N7S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
SMILESC=CCn1cnnc1SCc1nnnn1-c1c(C)cccc1C
InChIInChI=1S/C15H17N7S/c1-4-8-21-10-16-18-15(21)23-9-13-17-19-20-22(13)14-11(2)6-5-7-12(14)3/h4-7,10H,1,8-9H2,2-3H3
InChIKeyFFPZEYLTNZSCRS-UHFFFAOYSA-N
XLogP2.35
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dimethylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 39959102
[1-(2,6-dimethylphenyl)tetrazol-5-yl]methanamine
CID 62736812
1-(2,6-dimethylphenyl)-5-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 55988006
4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 60558809
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 60558503
5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole
CID 60558354
3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 55988647
5-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
CID 27024989
3-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 111463888
5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
CID 598194
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
CID 60558622
1-(2,6-dimethylphenyl)-5-methylsulfanyltetrazole
CID 576491

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole (CID 47068541) is 1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole is C=CCn1cnnc1SCc1nnnn1-c1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
The InChIKey is FFPZEYLTNZSCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7S/c1-4-8-21-10-16-18-15(21)23-9-13-17-19-20-22(13)14-11(2)6-5-7-12(14)3/h4-7,10H,1,8-9H2,2-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole?
1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole has a molecular weight of 327.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole is sourced from PubChem (CID 47068541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).