XRJSXUZNJJHOSM-GFCCVEGCSA-N

Name: XRJSXUZNJJHOSM-GFCCVEGCSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₁₇BrN₄O₂ — CID 71266457

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate

SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(Br)cc2)nnn1C)c1ccccc1

InChIInChI=1S/C18H17BrN4O2/c1-12(13-6-4-3-5-7-13)25-18(24)20-17-16(21-22-23(17)2)14-8-10-15(19)11-9-14/h3-12H,1-2H3,(H,20,24)/t12-/m1/s1

InChIKeyXRJSXUZNJJHOSM-GFCCVEGCSA-N

MW401.26 g/mol

LogP4.55

Rot. Bonds4

About XRJSXUZNJJHOSM-GFCCVEGCSA-N

XRJSXUZNJJHOSM-GFCCVEGCSA-N (PubChem CID 71266457) has the molecular formula C₁₈H₁₇BrN₄O₂ and a molecular weight of 401.26 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name	XRJSXUZNJJHOSM-GFCCVEGCSA-N
PubChem CID	71266457
Molecular Formula	C₁₈H₁₇BrN₄O₂
Molecular Weight	401.26 g/mol
Exact Mass	400.05
IUPAC Name	[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
SMILES	C[C@@H](OC(=O)Nc1c(-c2ccc(Br)cc2)nnn1C)c1ccccc1
InChI	InChI=1S/C18H17BrN4O2/c1-12(13-6-4-3-5-7-13)25-18(24)20-17-16(21-22-23(17)2)14-8-10-15(19)11-9-14/h3-12H,1-2H3,(H,20,24)/t12-/m1/s1
InChIKey	XRJSXUZNJJHOSM-GFCCVEGCSA-N
XLogP	4.55
TPSA	69.04 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.26
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of XRJSXUZNJJHOSM-GFCCVEGCSA-N?

The IUPAC name of XRJSXUZNJJHOSM-GFCCVEGCSA-N (CID 71266457) is [(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for XRJSXUZNJJHOSM-GFCCVEGCSA-N?

The canonical SMILES for XRJSXUZNJJHOSM-GFCCVEGCSA-N is C[C@@H](OC(=O)Nc1c(-c2ccc(Br)cc2)nnn1C)c1ccccc1.

What is the InChIKey of XRJSXUZNJJHOSM-GFCCVEGCSA-N?

The InChIKey is XRJSXUZNJJHOSM-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-12(13-6-4-3-5-7-13)25-18(24)20-17-16(21-22-23(17)2)14-8-10-15(19)11-9-14/h3-12H,1-2H3,(H,20,24)/t12-/m1/s1.

What are the key properties of XRJSXUZNJJHOSM-GFCCVEGCSA-N?

XRJSXUZNJJHOSM-GFCCVEGCSA-N has a molecular weight of 401.26 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for XRJSXUZNJJHOSM-GFCCVEGCSA-N is sourced from PubChem (CID 71266457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 71266457 — identifiers, structure, computed properties (public domain)

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