4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol

C13H10ClN5OS — CID 62044804

IUPAC4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol
SMILESOc1ccc(-n2nnnc2SCc2ccnc(Cl)c2)cc1
InChIInChI=1S/C13H10ClN5OS/c14-12-7-9(5-6-15-12)8-21-13-16-17-18-19(13)10-1-3-11(20)4-2-10/h1-7,20H,8H2
InChIKeyDEONWQKDSLHKEU-UHFFFAOYSA-N
MW319.78 g/mol
LogP2.71
Rot. Bonds4

About 4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol

4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol (PubChem CID 62044804) has the molecular formula C13H10ClN5OS and a molecular weight of 319.78 g/mol. Its IUPAC name is 4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol.

Molecular Properties

Compound Name4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol
PubChem CID62044804
Molecular FormulaC13H10ClN5OS
Molecular Weight319.78 g/mol
Exact Mass319.03
IUPAC Name4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol
SMILESOc1ccc(-n2nnnc2SCc2ccnc(Cl)c2)cc1
InChIInChI=1S/C13H10ClN5OS/c14-12-7-9(5-6-15-12)8-21-13-16-17-18-19(13)10-1-3-11(20)4-2-10/h1-7,20H,8H2
InChIKeyDEONWQKDSLHKEU-UHFFFAOYSA-N
XLogP2.71
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.78
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]pyridine
CID 62047182
4-[5-[(1-methylpyrazol-4-yl)methylsulfanyl]tetrazol-1-yl]phenol
CID 60652367
5-[(3-bromophenyl)methylsulfanyl]-1-(4-chlorophenyl)tetrazole
CID 7856912
4-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol
CID 115622324
4-[5-(2,2-difluoroethylsulfanyl)tetrazol-1-yl]phenol
CID 54937608
4-[5-(4-aminobut-2-enylsulfanyl)tetrazol-1-yl]phenol
CID 77110422
3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]pyridine
CID 35164812
4-[5-[3-(4-chlorophenoxy)propylsulfanyl]tetrazol-1-yl]phenol
CID 7629751
2-chloro-5-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]pyridine
CID 33453638
4-[5-[(2R)-2-hydroxypropyl]sulfanyltetrazol-1-yl]phenol
CID 106933316
4-[5-[(5-aminothiadiazol-4-yl)methylsulfanyl]tetrazol-1-yl]phenol
CID 62187551
4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylbut-2-enoic acid
CID 76940561

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol?
The IUPAC name of 4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol (CID 62044804) is 4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol.
What is the SMILES notation for 4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol?
The canonical SMILES for 4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol is Oc1ccc(-n2nnnc2SCc2ccnc(Cl)c2)cc1.
What is the InChIKey of 4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol?
The InChIKey is DEONWQKDSLHKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5OS/c14-12-7-9(5-6-15-12)8-21-13-16-17-18-19(13)10-1-3-11(20)4-2-10/h1-7,20H,8H2.
What are the key properties of 4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol?
4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol has a molecular weight of 319.78 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chloro-4-pyridinyl)methylsulfanyl]tetrazol-1-yl]phenol is sourced from PubChem (CID 62044804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).