4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione

C18H22N4O2S — CID 8705185

IUPAC4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccc(-c2ccc([C@H](C)O)cc2)o1
InChIInChI=1S/C18H22N4O2S/c1-3-4-17-20-21-18(25)22(17)19-11-15-9-10-16(24-15)14-7-5-13(6-8-14)12(2)23/h5-10,12,19,23H,3-4,11H2,1-2H3,(H,21,25)/t12-/m0/s1
InChIKeySZOBUESYDLZYJL-LBPRGKRZSA-N
MW358.47 g/mol
LogP3.95
Rot. Bonds7

About 4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione

4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 8705185) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID8705185
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1NCc1ccc(-c2ccc([C@H](C)O)cc2)o1
InChIInChI=1S/C18H22N4O2S/c1-3-4-17-20-21-18(25)22(17)19-11-15-9-10-16(24-15)14-7-5-13(6-8-14)12(2)23/h5-10,12,19,23H,3-4,11H2,1-2H3,(H,21,25)/t12-/m0/s1
InChIKeySZOBUESYDLZYJL-LBPRGKRZSA-N
XLogP3.95
TPSA79.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione (CID 8705185) is 4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1NCc1ccc(-c2ccc([C@H](C)O)cc2)o1.
What is the InChIKey of 4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SZOBUESYDLZYJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-3-4-17-20-21-18(25)22(17)19-11-15-9-10-16(24-15)14-7-5-13(6-8-14)12(2)23/h5-10,12,19,23H,3-4,11H2,1-2H3,(H,21,25)/t12-/m0/s1.
What are the key properties of 4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione?
4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 358.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[(1S)-1-hydroxyethyl]phenyl]furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8705185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).