5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole

C13H20N6OS — CID 87009371

IUPAC5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
SMILESCn1cc(CCCSc2nnnn2CC2CCCO2)cn1
InChIInChI=1S/C13H20N6OS/c1-18-9-11(8-14-18)4-3-7-21-13-15-16-17-19(13)10-12-5-2-6-20-12/h8-9,12H,2-7,10H2,1H3
InChIKeyGPLHJLAEBBAKQC-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.31
Rot. Bonds7

About 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole

5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole (PubChem CID 87009371) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole.

Molecular Properties

Compound Name5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
PubChem CID87009371
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
SMILESCn1cc(CCCSc2nnnn2CC2CCCO2)cn1
InChIInChI=1S/C13H20N6OS/c1-18-9-11(8-14-18)4-3-7-21-13-15-16-17-19(13)10-12-5-2-6-20-12/h8-9,12H,2-7,10H2,1H3
InChIKeyGPLHJLAEBBAKQC-UHFFFAOYSA-N
XLogP1.31
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-1,3-thiazole
CID 75437933
5-(3-chloroprop-2-enylsulfanyl)-1-(oxolan-2-ylmethyl)tetrazole
CID 72691656
4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 87009382
5-cyclopentylsulfanyl-1-[[(2R)-oxolan-2-yl]methyl]tetrazole
CID 95691699
N-(methylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 9388365
5-chloro-2-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]pyridine
CID 75498623
N-methyl-2-[5-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]tetrazol-1-yl]ethanamine
CID 103015642
6-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 24523086
N-butyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51240238
N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51259223
1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 127667265
N-benzhydryl-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46672976

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole?
The IUPAC name of 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole (CID 87009371) is 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole.
What is the SMILES notation for 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole?
The canonical SMILES for 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole is Cn1cc(CCCSc2nnnn2CC2CCCO2)cn1.
What is the InChIKey of 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole?
The InChIKey is GPLHJLAEBBAKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-18-9-11(8-14-18)4-3-7-21-13-15-16-17-19(13)10-12-5-2-6-20-12/h8-9,12H,2-7,10H2,1H3.
What are the key properties of 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole?
5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole has a molecular weight of 308.41 g/mol, XLogP of 1.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole is sourced from PubChem (CID 87009371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).