5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole

C18H17N7OS — CID 18130068

IUPAC5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2CSc2nnc(C3CC3)n2Cc2ccco2)cc1
InChIInChI=1S/C18H17N7OS/c1-2-5-14(6-3-1)25-16(19-22-23-25)12-27-18-21-20-17(13-8-9-13)24(18)11-15-7-4-10-26-15/h1-7,10,13H,8-9,11-12H2
InChIKeySPZSEWAAZBMZRF-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.06
Rot. Bonds7

About 5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole

5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole (PubChem CID 18130068) has the molecular formula C18H17N7OS and a molecular weight of 379.45 g/mol. Its IUPAC name is 5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
PubChem CID18130068
Molecular FormulaC18H17N7OS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
SMILESc1ccc(-n2nnnc2CSc2nnc(C3CC3)n2Cc2ccco2)cc1
InChIInChI=1S/C18H17N7OS/c1-2-5-14(6-3-1)25-16(19-22-23-25)12-27-18-21-20-17(13-8-9-13)24(18)11-15-7-4-10-26-15/h1-7,10,13H,8-9,11-12H2
InChIKeySPZSEWAAZBMZRF-UHFFFAOYSA-N
XLogP3.06
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole with MolForge

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Related Compounds

5-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 78812232
3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 55570595
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 112785869
3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 78764395
3-cyclopropyl-4-(furan-2-ylmethyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazole
CID 75413388
3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 86932300
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 17491836
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 30009155
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole
CID 99785958
4-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 78764169
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216832

Frequently Asked Questions

What is the IUPAC name of 5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole?
The IUPAC name of 5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole (CID 18130068) is 5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole?
The canonical SMILES for 5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole is c1ccc(-n2nnnc2CSc2nnc(C3CC3)n2Cc2ccco2)cc1.
What is the InChIKey of 5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole?
The InChIKey is SPZSEWAAZBMZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS/c1-2-5-14(6-3-1)25-16(19-22-23-25)12-27-18-21-20-17(13-8-9-13)24(18)11-15-7-4-10-26-15/h1-7,10,13H,8-9,11-12H2.
What are the key properties of 5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole?
5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole has a molecular weight of 379.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole is sourced from PubChem (CID 18130068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).