[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate

C15H19ClN4O3 — CID 175024647

IUPAC[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H](CO)c1ccc(Cl)c(-n2cncn2)c1
InChIInChI=1S/C15H19ClN4O3/c1-15(2,3)19-14(22)23-13(7-21)10-4-5-11(16)12(6-10)20-9-17-8-18-20/h4-6,8-9,13,21H,7H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyQHIDLWZTPMGIJH-CYBMUJFWSA-N
MW338.80 g/mol
LogP2.48
Rot. Bonds4

About [(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate

[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate (PubChem CID 175024647) has the molecular formula C15H19ClN4O3 and a molecular weight of 338.80 g/mol. Its IUPAC name is [(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate
PubChem CID175024647
Molecular FormulaC15H19ClN4O3
Molecular Weight338.80 g/mol
Exact Mass338.11
IUPAC Name[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H](CO)c1ccc(Cl)c(-n2cncn2)c1
InChIInChI=1S/C15H19ClN4O3/c1-15(2,3)19-14(22)23-13(7-21)10-4-5-11(16)12(6-10)20-9-17-8-18-20/h4-6,8-9,13,21H,7H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyQHIDLWZTPMGIJH-CYBMUJFWSA-N
XLogP2.48
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate (CID 175024647) is [(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H](CO)c1ccc(Cl)c(-n2cncn2)c1.
What is the InChIKey of [(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate?
The InChIKey is QHIDLWZTPMGIJH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19ClN4O3/c1-15(2,3)19-14(22)23-13(7-21)10-4-5-11(16)12(6-10)20-9-17-8-18-20/h4-6,8-9,13,21H,7H2,1-3H3,(H,19,22)/t13-/m1/s1.
What are the key properties of [(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate?
[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate has a molecular weight of 338.80 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate is sourced from PubChem (CID 175024647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).