1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole

C12H12ClN7S — CID 75369080

IUPAC1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole
SMILESCc1nnc(CSc2nnnn2-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C12H12ClN7S/c1-8-14-15-11(19(8)2)7-21-12-16-17-18-20(12)10-5-3-9(13)4-6-10/h3-6H,7H2,1-2H3
InChIKeyGFWQNNUTLGMUSL-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.04
Rot. Bonds4

About 1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole

1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole (PubChem CID 75369080) has the molecular formula C12H12ClN7S and a molecular weight of 321.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole
PubChem CID75369080
Molecular FormulaC12H12ClN7S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole
SMILESCc1nnc(CSc2nnnn2-c2ccc(Cl)cc2)n1C
InChIInChI=1S/C12H12ClN7S/c1-8-14-15-11(19(8)2)7-21-12-16-17-18-20(12)10-5-3-9(13)4-6-10/h3-6H,7H2,1-2H3
InChIKeyGFWQNNUTLGMUSL-UHFFFAOYSA-N
XLogP2.04
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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1-(4-chlorophenyl)-5-(2-methylsulfonylethylsulfanyl)tetrazole
CID 47096811
3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]pyridine
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1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
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5-[(3-bromophenyl)methylsulfanyl]-1-(4-chlorophenyl)tetrazole
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1-(4-chlorophenyl)-5-(3-phenylprop-2-ynylsulfanyl)tetrazole
CID 134065651
2-(4-bromophenyl)-5-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 16535773
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 2615946
propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate
CID 47095765
1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole
CID 610229
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
4-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 9330004

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole (CID 75369080) is 1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole is Cc1nnc(CSc2nnnn2-c2ccc(Cl)cc2)n1C.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole?
The InChIKey is GFWQNNUTLGMUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN7S/c1-8-14-15-11(19(8)2)7-21-12-16-17-18-20(12)10-5-3-9(13)4-6-10/h3-6H,7H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole?
1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole has a molecular weight of 321.80 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]tetrazole is sourced from PubChem (CID 75369080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).