(2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol

C18H18ClFN4O — CID 164638141

IUPAC(2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol
SMILESOC[C@H](Cc1ccc(F)cc1)NCc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C18H18ClFN4O/c19-15-4-3-14(18(8-15)24-12-21-11-23-24)9-22-17(10-25)7-13-1-5-16(20)6-2-13/h1-6,8,11-12,17,22,25H,7,9-10H2/t17-/m0/s1
InChIKeyJLAOTGNFFLOXRH-KRWDZBQOSA-N
MW360.82 g/mol
LogP2.75
Rot. Bonds7

About (2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol

(2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol (PubChem CID 164638141) has the molecular formula C18H18ClFN4O and a molecular weight of 360.82 g/mol. Its IUPAC name is (2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol
PubChem CID164638141
Molecular FormulaC18H18ClFN4O
Molecular Weight360.82 g/mol
Exact Mass360.12
IUPAC Name(2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol
SMILESOC[C@H](Cc1ccc(F)cc1)NCc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C18H18ClFN4O/c19-15-4-3-14(18(8-15)24-12-21-11-23-24)9-22-17(10-25)7-13-1-5-16(20)6-2-13/h1-6,8,11-12,17,22,25H,7,9-10H2/t17-/m0/s1
InChIKeyJLAOTGNFFLOXRH-KRWDZBQOSA-N
XLogP2.75
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol?
The IUPAC name of (2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol (CID 164638141) is (2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for (2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for (2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol is OC[C@H](Cc1ccc(F)cc1)NCc1ccc(Cl)cc1-n1cncn1.
What is the InChIKey of (2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol?
The InChIKey is JLAOTGNFFLOXRH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClFN4O/c19-15-4-3-14(18(8-15)24-12-21-11-23-24)9-22-17(10-25)7-13-1-5-16(20)6-2-13/h1-6,8,11-12,17,22,25H,7,9-10H2/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol?
(2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol has a molecular weight of 360.82 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]-3-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 164638141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).