1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole

C10H7ClN4S — CID 2731962

IUPAC1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole
SMILESC#CCSc1nnnn1-c1cccc(Cl)c1
InChIInChI=1S/C10H7ClN4S/c1-2-6-16-10-12-13-14-15(10)9-5-3-4-8(11)7-9/h1,3-5,7H,6H2
InChIKeyCVRHZDVULXGZKK-UHFFFAOYSA-N
MW250.71 g/mol
LogP2.04
Rot. Bonds3

About 1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole

1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole (PubChem CID 2731962) has the molecular formula C10H7ClN4S and a molecular weight of 250.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole
PubChem CID2731962
Molecular FormulaC10H7ClN4S
Molecular Weight250.71 g/mol
Exact Mass250.01
IUPAC Name1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole
SMILESC#CCSc1nnnn1-c1cccc(Cl)c1
InChIInChI=1S/C10H7ClN4S/c1-2-6-16-10-12-13-14-15(10)9-5-3-4-8(11)7-9/h1,3-5,7H,6H2
InChIKeyCVRHZDVULXGZKK-UHFFFAOYSA-N
XLogP2.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Stk291648
CID 4424052
2-{[1-(2-chlorophenyl)-1H-tetrazol-5-yl]thio}acetamide
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CID 2892293
4-[1-(3-Chloro-phenyl)-1H-tetrazol-5-ylsulfanyl]-butyronitrile
CID 592588
2-{[1-(3-chlorophenyl)-1H-tetraazol-5-yl]thio}acetamide
CID 833722
1-(4-chlorophenyl)-5-(methylthio)-1H-tetrazole
CID 1243254
1-(3-Chloro-phenyl)-5-(4-fluoro-benzylsulfanyl)-1H-tetrazole
CID 572917
1-Phenyl-1H-tetraazol-5-yl 2-propynyl sulfide
CID 331766
5-(ethylthio)-1-phenyl-1H-tetrazole
CID 2223097
5-(3-Chloropropylsulfanyl)-1-phenyltetrazole
CID 43445936
1-(2-chlorophenyl)-5-(methylsulfonyl)-1H-tetrazole
CID 714350
1-(3-Chlorophenyl)-1h-tetrazol-5-amine
CID 285134

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole?
The IUPAC name of 1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole (CID 2731962) is 1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole.
What is the SMILES notation for 1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole?
The canonical SMILES for 1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole is C#CCSc1nnnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole?
The InChIKey is CVRHZDVULXGZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4S/c1-2-6-16-10-12-13-14-15(10)9-5-3-4-8(11)7-9/h1,3-5,7H,6H2.
What are the key properties of 1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole?
1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole has a molecular weight of 250.71 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-prop-2-ynylsulfanyltetrazole is sourced from PubChem (CID 2731962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).