5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole

C17H14N4S — CID 13051152

IUPAC5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole
SMILESC#CCn1nnnc1SC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14N4S/c1-2-13-21-17(18-19-20-21)22-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h1,3-12,16H,13H2
InChIKeyNNVKUHSZGPTASA-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.19
Rot. Bonds5

About 5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole

5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole (PubChem CID 13051152) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole.

Molecular Properties

Compound Name5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole
PubChem CID13051152
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole
SMILESC#CCn1nnnc1SC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14N4S/c1-2-13-21-17(18-19-20-21)22-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h1,3-12,16H,13H2
InChIKeyNNVKUHSZGPTASA-UHFFFAOYSA-N
XLogP3.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole?
The IUPAC name of 5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole (CID 13051152) is 5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole.
What is the SMILES notation for 5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole?
The canonical SMILES for 5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole is C#CCn1nnnc1SC(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole?
The InChIKey is NNVKUHSZGPTASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-2-13-21-17(18-19-20-21)22-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h1,3-12,16H,13H2.
What are the key properties of 5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole?
5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole has a molecular weight of 306.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydrylsulfanyl-1-prop-2-ynyltetrazole is sourced from PubChem (CID 13051152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).