4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline

C16H17N5S — CID 71993084

IUPAC4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline
SMILESCc1cc(CSCc2nnnn2C2CC2)c2ccccc2n1
InChIInChI=1S/C16H17N5S/c1-11-8-12(14-4-2-3-5-15(14)17-11)9-22-10-16-18-19-20-21(16)13-6-7-13/h2-5,8,13H,6-7,9-10H2,1H3
InChIKeyCYWOEVHELJQHRO-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.30
Rot. Bonds5

About 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline

4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline (PubChem CID 71993084) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline.

Molecular Properties

Compound Name4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline
PubChem CID71993084
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline
SMILESCc1cc(CSCc2nnnn2C2CC2)c2ccccc2n1
InChIInChI=1S/C16H17N5S/c1-11-8-12(14-4-2-3-5-15(14)17-11)9-22-10-16-18-19-20-21(16)13-6-7-13/h2-5,8,13H,6-7,9-10H2,1H3
InChIKeyCYWOEVHELJQHRO-UHFFFAOYSA-N
XLogP3.30
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline?
The IUPAC name of 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline (CID 71993084) is 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline.
What is the SMILES notation for 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline?
The canonical SMILES for 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline is Cc1cc(CSCc2nnnn2C2CC2)c2ccccc2n1.
What is the InChIKey of 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline?
The InChIKey is CYWOEVHELJQHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-11-8-12(14-4-2-3-5-15(14)17-11)9-22-10-16-18-19-20-21(16)13-6-7-13/h2-5,8,13H,6-7,9-10H2,1H3.
What are the key properties of 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline?
4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline has a molecular weight of 311.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanylmethyl]-2-methylquinoline is sourced from PubChem (CID 71993084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).