5-(4-isocyanatophenyl)-2-methyltetrazole

C9H7N5O — CID 169353166

IUPAC5-(4-isocyanatophenyl)-2-methyltetrazole
SMILESCn1nnc(-c2ccc(N=C=O)cc2)n1
InChIInChI=1S/C9H7N5O/c1-14-12-9(11-13-14)7-2-4-8(5-3-7)10-6-15/h2-5H,1H3
InChIKeyFEAKDQSQDQOVAH-UHFFFAOYSA-N
MW201.19 g/mol
LogP0.84
Rot. Bonds2

About 5-(4-isocyanatophenyl)-2-methyltetrazole

5-(4-isocyanatophenyl)-2-methyltetrazole (PubChem CID 169353166) has the molecular formula C9H7N5O and a molecular weight of 201.19 g/mol. Its IUPAC name is 5-(4-isocyanatophenyl)-2-methyltetrazole.

Molecular Properties

Compound Name5-(4-isocyanatophenyl)-2-methyltetrazole
PubChem CID169353166
Molecular FormulaC9H7N5O
Molecular Weight201.19 g/mol
Exact Mass201.07
IUPAC Name5-(4-isocyanatophenyl)-2-methyltetrazole
SMILESCn1nnc(-c2ccc(N=C=O)cc2)n1
InChIInChI=1S/C9H7N5O/c1-14-12-9(11-13-14)7-2-4-8(5-3-7)10-6-15/h2-5H,1H3
InChIKeyFEAKDQSQDQOVAH-UHFFFAOYSA-N
XLogP0.84
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methyltetrazol-5-yl)benzenesulfonyl chloride
CID 84806034
2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine
CID 165345791
1-[4-(2-methyltetrazol-5-yl)phenyl]propan-2-one
CID 84784697
2-amino-1-[4-(2-methyltetrazol-5-yl)phenyl]propan-1-one
CID 84794333
4-[4-(2-methyltetrazol-5-yl)phenyl]butan-2-one
CID 22087183
2-[4-(2-methyltetrazol-5-yl)phenoxy]acetic acid
CID 28643089
2-methoxy-5-(2-methyltetrazol-5-yl)benzaldehyde
CID 10488996
N-ethyl-4-(2-methyltetrazol-5-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 77089637
5-[4-(2,2-dimethyl-1-phenylpropyl)phenyl]-2-methyltetrazole
CID 141138744
5-(3,5-dichlorophenyl)-2-methyltetrazole
CID 2730559
3-(2-methyltetrazol-5-yl)benzenethiol
CID 142338524
N-[4-(2-methyltetrazol-5-yl)phenyl]piperidin-4-amine
CID 58576442

Frequently Asked Questions

What is the IUPAC name of 5-(4-isocyanatophenyl)-2-methyltetrazole?
The IUPAC name of 5-(4-isocyanatophenyl)-2-methyltetrazole (CID 169353166) is 5-(4-isocyanatophenyl)-2-methyltetrazole.
What is the SMILES notation for 5-(4-isocyanatophenyl)-2-methyltetrazole?
The canonical SMILES for 5-(4-isocyanatophenyl)-2-methyltetrazole is Cn1nnc(-c2ccc(N=C=O)cc2)n1.
What is the InChIKey of 5-(4-isocyanatophenyl)-2-methyltetrazole?
The InChIKey is FEAKDQSQDQOVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O/c1-14-12-9(11-13-14)7-2-4-8(5-3-7)10-6-15/h2-5H,1H3.
What are the key properties of 5-(4-isocyanatophenyl)-2-methyltetrazole?
5-(4-isocyanatophenyl)-2-methyltetrazole has a molecular weight of 201.19 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isocyanatophenyl)-2-methyltetrazole is sourced from PubChem (CID 169353166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).