[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride

C20H22ClN5O2 — CID 90205135

IUPAC[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride
SMILESCC[C@]1(N)C[C@H]1c1ccc(-n2cc(-c3cccc(NC(=O)O)c3)nn2)cc1.Cl
InChIInChI=1S/C20H21N5O2.ClH/c1-2-20(21)11-17(20)13-6-8-16(9-7-13)25-12-18(23-24-25)14-4-3-5-15(10-14)22-19(26)27;/h3-10,12,17,22H,2,11,21H2,1H3,(H,26,27);1H/t17-,20-;/m0./s1
InChIKeyQUHZTNZIOKXHIE-ZHXLSBKVSA-N
MW399.88 g/mol
LogP4.04
Rot. Bonds5

About [3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride

[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride (PubChem CID 90205135) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is [3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride.

Molecular Properties

Compound Name[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride
PubChem CID90205135
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride
SMILESCC[C@]1(N)C[C@H]1c1ccc(-n2cc(-c3cccc(NC(=O)O)c3)nn2)cc1.Cl
InChIInChI=1S/C20H21N5O2.ClH/c1-2-20(21)11-17(20)13-6-8-16(9-7-13)25-12-18(23-24-25)14-4-3-5-15(10-14)22-19(26)27;/h3-10,12,17,22H,2,11,21H2,1H3,(H,26,27);1H/t17-,20-;/m0./s1
InChIKeyQUHZTNZIOKXHIE-ZHXLSBKVSA-N
XLogP4.04
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride?
The IUPAC name of [3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride (CID 90205135) is [3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride.
What is the SMILES notation for [3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride?
The canonical SMILES for [3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride is CC[C@]1(N)C[C@H]1c1ccc(-n2cc(-c3cccc(NC(=O)O)c3)nn2)cc1.Cl.
What is the InChIKey of [3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride?
The InChIKey is QUHZTNZIOKXHIE-ZHXLSBKVSA-N. The full InChI is InChI=1S/C20H21N5O2.ClH/c1-2-20(21)11-17(20)13-6-8-16(9-7-13)25-12-18(23-24-25)14-4-3-5-15(10-14)22-19(26)27;/h3-10,12,17,22H,2,11,21H2,1H3,(H,26,27);1H/t17-,20-;/m0./s1.
What are the key properties of [3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride?
[3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride has a molecular weight of 399.88 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]triazol-4-yl]phenyl]carbamic acid;hydrochloride is sourced from PubChem (CID 90205135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).