6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

C17H17N9OS — CID 41493023

About 6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 41493023) has the molecular formula C17H17N9OS and a molecular weight of 395.45 g/mol. Its IUPAC name is 6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 41493023
• Molecular Formula: C17H17N9OS
• Molecular Weight: 395.45 g/mol
• Exact Mass: 395.13
• IUPAC Name: 6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
• SMILES: C[C@H](Sc1nnnn1Cc1ccco1)c1nc(N)nc(Nc2ccccc2)n1
• InChI: InChI=1S/C17H17N9OS/c1-11(28-17-23-24-25-26(17)10-13-8-5-9-27-13)14-20-15(18)22-16(21-14)19-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H3,18,19,20,21,22)/t11-/m0/s1
• InChIKey: COYMAYPVJOUPEH-NSHDSACASA-N
• XLogP: 2.68
• TPSA: 133.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.45
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 41493023) is 6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is C[C@H](Sc1nnnn1Cc1ccco1)c1nc(N)nc(Nc2ccccc2)n1.

What is the InChIKey of 6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?

The InChIKey is COYMAYPVJOUPEH-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N9OS/c1-11(28-17-23-24-25-26(17)10-13-8-5-9-27-13)14-20-15(18)22-16(21-14)19-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H3,18,19,20,21,22)/t11-/m0/s1.

What are the key properties of 6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?

6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 395.45 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 41493023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).