7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine

C17H10N7S+ — CID 123970613

IUPAC7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine
SMILESNc1nc#[n+]c2c1sc1cc(-c3ccc(-c4nn[nH]n4)cc3)ccc12
InChIInChI=1S/C17H9N7S/c18-16-15-14(19-8-20-16)12-6-5-11(7-13(12)25-15)9-1-3-10(4-2-9)17-21-23-24-22-17/h1-7H,(H2,18,21,22,23,24)/p+1
InChIKeyZIRWKHCDJXCUJF-UHFFFAOYSA-O
MW344.38 g/mol
LogP2.28
Rot. Bonds2

About 7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine

7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine (PubChem CID 123970613) has the molecular formula C17H10N7S+ and a molecular weight of 344.38 g/mol. Its IUPAC name is 7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine.

Molecular Properties

Compound Name7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine
PubChem CID123970613
Molecular FormulaC17H10N7S+
Molecular Weight344.38 g/mol
Exact Mass344.07
IUPAC Name7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine
SMILESNc1nc#[n+]c2c1sc1cc(-c3ccc(-c4nn[nH]n4)cc3)ccc12
InChIInChI=1S/C17H9N7S/c18-16-15-14(19-8-20-16)12-6-5-11(7-13(12)25-15)9-1-3-10(4-2-9)17-21-23-24-22-17/h1-7H,(H2,18,21,22,23,24)/p+1
InChIKeyZIRWKHCDJXCUJF-UHFFFAOYSA-O
XLogP2.28
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine with MolForge

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Related Compounds

7-[3-(2H-tetrazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 70812854
1-N-methyl-4-(2H-tetrazol-5-yl)benzene-1,2-diamine
CID 163983835
5-propyl-2-[4-(2H-tetrazol-5-yl)phenoxy]benzene-1,3-diol
CID 46930417
4-amino-3-methoxy-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]butanamide
CID 120591918
5-[4-[2,2-diphenyl-1-[4-(2H-tetrazol-5-yl)phenyl]ethenyl]phenyl]-2H-tetrazole
CID 146430659
4-(4-fluorophenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]benzene-1,2-diol
CID 136929552
5-(4-ethylsulfanylphenyl)-2H-tetrazole
CID 82650245
2,4-diphenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 154624619
2,4-diphenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 169059274
molecular hydrogen;5-(4-propan-2-ylphenyl)-2H-tetrazole
CID 142506375
2-[4-(2H-tetrazol-5-yl)anilino]-1H-pyridin-4-one
CID 154975182
2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 147900482

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine?
The IUPAC name of 7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine (CID 123970613) is 7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine.
What is the SMILES notation for 7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine?
The canonical SMILES for 7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine is Nc1nc#[n+]c2c1sc1cc(-c3ccc(-c4nn[nH]n4)cc3)ccc12.
What is the InChIKey of 7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine?
The InChIKey is ZIRWKHCDJXCUJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H9N7S/c18-16-15-14(19-8-20-16)12-6-5-11(7-13(12)25-15)9-1-3-10(4-2-9)17-21-23-24-22-17/h1-7H,(H2,18,21,22,23,24)/p+1.
What are the key properties of 7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine?
7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine has a molecular weight of 344.38 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2H-tetrazol-5-yl)phenyl]-1,2-didehydro-[1]benzothiolo[3,2-d]pyrimidin-1-ium-4-amine is sourced from PubChem (CID 123970613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).