2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole

C11H10N6S2 — CID 47772330

IUPAC2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole
SMILESCSc1nnc(Cn2nnc(-c3ccccc3)n2)s1
InChIInChI=1S/C11H10N6S2/c1-18-11-14-12-9(19-11)7-17-15-10(13-16-17)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyJLEQABGFUFCOEG-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.96
Rot. Bonds4

About 2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole

2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole (PubChem CID 47772330) has the molecular formula C11H10N6S2 and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole
PubChem CID47772330
Molecular FormulaC11H10N6S2
Molecular Weight290.38 g/mol
Exact Mass290.04
IUPAC Name2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole
SMILESCSc1nnc(Cn2nnc(-c3ccccc3)n2)s1
InChIInChI=1S/C11H10N6S2/c1-18-11-14-12-9(19-11)7-17-15-10(13-16-17)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyJLEQABGFUFCOEG-UHFFFAOYSA-N
XLogP1.96
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-methyl-2-[(5-phenyltetrazol-2-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8685074
5-[(5-phenyltetrazol-2-yl)methyl]thiophen-2-amine
CID 124530595
2-[(5-phenyltetrazol-2-yl)methyl]pyridine
CID 134010962
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
1-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole
CID 171317665
1-tert-butyl-5-[(5-phenyltetrazol-2-yl)methyl]tetrazole
CID 171317663
2-[(3-chlorophenyl)methyl]-5-phenyltetrazole
CID 7278082
2-chloro-5-[(5-phenyltetrazol-2-yl)methyl]pyrazine
CID 103054482
1-phenyl-2-(5-phenyltetrazol-2-yl)ethanamine
CID 63771728
2-(4-ethylphenyl)-4-[(5-phenyltetrazol-2-yl)methyl]-1,3-thiazole
CID 8684946
2-chloro-3-[(5-phenyltetrazol-2-yl)methyl]quinoline
CID 7594689
N-methyl-2-[(5-phenyltetrazol-2-yl)methyl]pyridin-4-amine
CID 79251622

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole (CID 47772330) is 2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole is CSc1nnc(Cn2nnc(-c3ccccc3)n2)s1.
What is the InChIKey of 2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole?
The InChIKey is JLEQABGFUFCOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6S2/c1-18-11-14-12-9(19-11)7-17-15-10(13-16-17)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of 2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole?
2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole has a molecular weight of 290.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 47772330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).