5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole

C17H21ClN4S — CID 3289264

IUPAC5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole
SMILESCC1(Cl)CC2C(CC1Sc1nnn(-c3ccccc3)n1)C2(C)C
InChIInChI=1S/C17H21ClN4S/c1-16(2)12-9-14(17(3,18)10-13(12)16)23-15-19-21-22(20-15)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3
InChIKeySSQSSYIXOVMRJG-UHFFFAOYSA-N
MW348.90 g/mol
LogP4.19
Rot. Bonds3

About 5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole

5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole (PubChem CID 3289264) has the molecular formula C17H21ClN4S and a molecular weight of 348.90 g/mol. Its IUPAC name is 5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole.

Molecular Properties

Compound Name5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole
PubChem CID3289264
Molecular FormulaC17H21ClN4S
Molecular Weight348.90 g/mol
Exact Mass348.12
IUPAC Name5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole
SMILESCC1(Cl)CC2C(CC1Sc1nnn(-c3ccccc3)n1)C2(C)C
InChIInChI=1S/C17H21ClN4S/c1-16(2)12-9-14(17(3,18)10-13(12)16)23-15-19-21-22(20-15)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3
InChIKeySSQSSYIXOVMRJG-UHFFFAOYSA-N
XLogP4.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole with MolForge

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Related Compounds

5-[[(1R,3R,4R,6R)-4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]sulfanyl]-2-phenyltetrazole
CID 7538243
1,3-bis[(2-phenyltetrazol-5-yl)sulfanyl]propan-2-one
CID 57080774
5-octylsulfanyl-2-phenyltetrazole
CID 169445007
5-(2,2-dimethylpropyl)-2-phenyltetrazole
CID 69033317
N-tert-butyl-2-(2-phenyltetrazol-5-yl)sulfanylacetamide
CID 576255
(2-chlorophenyl)-(2-phenyltetrazol-5-yl)methanone
CID 146167334
(2,2-dimethylcyclopropyl)-(3-phenyltriazol-4-yl)methanamine
CID 107005033
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-(2-phenyltriazol-4-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 101086051
(1S,2R,6S,7R)-1,7,8,9,10-pentachloro-10-methyl-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10693680
N-methyl-2-phenyltetrazole-5-carboxamide
CID 71791263
phenyl-(2-phenyltriazol-4-yl)diazene
CID 12597172
(2R,4S)-3,3,9-trimethyl-8-phenyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-diene
CID 11862069

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole?
The IUPAC name of 5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole (CID 3289264) is 5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole.
What is the SMILES notation for 5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole?
The canonical SMILES for 5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole is CC1(Cl)CC2C(CC1Sc1nnn(-c3ccccc3)n1)C2(C)C.
What is the InChIKey of 5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole?
The InChIKey is SSQSSYIXOVMRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4S/c1-16(2)12-9-14(17(3,18)10-13(12)16)23-15-19-21-22(20-15)11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3.
What are the key properties of 5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole?
5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole has a molecular weight of 348.90 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl)sulfanyl]-2-phenyltetrazole is sourced from PubChem (CID 3289264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).