1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole

C9H7N5OS — CID 21294230

IUPAC1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole
SMILESCSc1nnnn1-c1cccc(N=C=O)c1
InChIInChI=1S/C9H7N5OS/c1-16-9-11-12-13-14(9)8-4-2-3-7(5-8)10-6-15/h2-5H,1H3
InChIKeyDCSLJMJNINBKHO-UHFFFAOYSA-N
MW233.26 g/mol
LogP1.35
Rot. Bonds3

About 1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole

1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole (PubChem CID 21294230) has the molecular formula C9H7N5OS and a molecular weight of 233.26 g/mol. Its IUPAC name is 1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole.

Molecular Properties

Compound Name1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole
PubChem CID21294230
Molecular FormulaC9H7N5OS
Molecular Weight233.26 g/mol
Exact Mass233.04
IUPAC Name1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole
SMILESCSc1nnnn1-c1cccc(N=C=O)c1
InChIInChI=1S/C9H7N5OS/c1-16-9-11-12-13-14(9)8-4-2-3-7(5-8)10-6-15/h2-5H,1H3
InChIKeyDCSLJMJNINBKHO-UHFFFAOYSA-N
XLogP1.35
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(3-tert-butylphenyl)-5-methylsulfanyltetrazole
CID 121300553
1-(3-isocyanatophenyl)tetrazole
CID 169352888
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 51078036
2,5-difluoro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzenesulfonamide
CID 38771727
4-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679629
1-(2,6-dimethylphenyl)-5-methylsulfanyltetrazole
CID 576491
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1-phenylcyclobutane-1-carboxamide
CID 134034450
methyl 2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)benzoate
CID 18464638
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-thiophen-2-ylpropanamide
CID 38682016
2-(2-chlorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]acetamide
CID 38681198
3-(dimethylamino)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679896

Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole?
The IUPAC name of 1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole (CID 21294230) is 1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole.
What is the SMILES notation for 1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole?
The canonical SMILES for 1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole is CSc1nnnn1-c1cccc(N=C=O)c1.
What is the InChIKey of 1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole?
The InChIKey is DCSLJMJNINBKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5OS/c1-16-9-11-12-13-14(9)8-4-2-3-7(5-8)10-6-15/h2-5H,1H3.
What are the key properties of 1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole?
1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole has a molecular weight of 233.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanatophenyl)-5-methylsulfanyltetrazole is sourced from PubChem (CID 21294230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).