5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole

C15H13ClN4S — CID 52561068

IUPAC5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole
SMILESClc1cccc(CSCc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C15H13ClN4S/c16-13-6-4-5-12(9-13)10-21-11-15-17-18-19-20(15)14-7-2-1-3-8-14/h1-9H,10-11H2
InChIKeyNMCFCUSMWIPXDO-UHFFFAOYSA-N
MW316.82 g/mol
LogP3.75
Rot. Bonds5

About 5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole

5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole (PubChem CID 52561068) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole
PubChem CID52561068
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole
SMILESClc1cccc(CSCc2nnnn2-c2ccccc2)c1
InChIInChI=1S/C15H13ClN4S/c16-13-6-4-5-12(9-13)10-21-11-15-17-18-19-20(15)14-7-2-1-3-8-14/h1-9H,10-11H2
InChIKeyNMCFCUSMWIPXDO-UHFFFAOYSA-N
XLogP3.75
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-N-[(1-phenyltetrazol-5-yl)methyl]methanamine
CID 60671794
5-[[1-(3-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-1-phenyltetrazole
CID 18131089
5-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)tetrazole
CID 6457710
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]ethanol
CID 43394593
N-[(3-chlorophenyl)methyl]-N-methyl-1-phenyltetrazol-5-amine
CID 9195387
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 13208288
3-chloro-N-[(1-phenyltetrazol-5-yl)methyl]benzenesulfonamide
CID 18565850
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
5-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3-benzoxazole
CID 51208985
3-chloro-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]aniline
CID 43304469
3-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenol
CID 104590232
2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)ethylideneamino]aniline
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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole?
The IUPAC name of 5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole (CID 52561068) is 5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole?
The canonical SMILES for 5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole is Clc1cccc(CSCc2nnnn2-c2ccccc2)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole?
The InChIKey is NMCFCUSMWIPXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c16-13-6-4-5-12(9-13)10-21-11-15-17-18-19-20(15)14-7-2-1-3-8-14/h1-9H,10-11H2.
What are the key properties of 5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole?
5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole has a molecular weight of 316.82 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methylsulfanylmethyl]-1-phenyltetrazole is sourced from PubChem (CID 52561068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).