1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile

C21H27N5 — CID 71452494

IUPAC1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile
SMILESC[C@@](NCc1ccccc1)(c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIInChI=1S/C21H27N5/c1-20(18-10-6-3-7-11-18,23-14-17-8-4-2-5-9-17)19-15-26(25-24-19)21(16-22)12-13-21/h2,4-5,8-9,15,18,23H,3,6-7,10-14H2,1H3/t20-/m0/s1
InChIKeyVBGGAYGMIXGXEI-FQEVSTJZSA-N
MW349.48 g/mol
LogP3.88
Rot. Bonds6

About 1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile

1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile (PubChem CID 71452494) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile
PubChem CID71452494
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile
SMILESC[C@@](NCc1ccccc1)(c1cn(C2(C#N)CC2)nn1)C1CCCCC1
InChIInChI=1S/C21H27N5/c1-20(18-10-6-3-7-11-18,23-14-17-8-4-2-5-9-17)19-15-26(25-24-19)21(16-22)12-13-21/h2,4-5,8-9,15,18,23H,3,6-7,10-14H2,1H3/t20-/m0/s1
InChIKeyVBGGAYGMIXGXEI-FQEVSTJZSA-N
XLogP3.88
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile (CID 71452494) is 1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile is C[C@@](NCc1ccccc1)(c1cn(C2(C#N)CC2)nn1)C1CCCCC1.
What is the InChIKey of 1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile?
The InChIKey is VBGGAYGMIXGXEI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N5/c1-20(18-10-6-3-7-11-18,23-14-17-8-4-2-5-9-17)19-15-26(25-24-19)21(16-22)12-13-21/h2,4-5,8-9,15,18,23H,3,6-7,10-14H2,1H3/t20-/m0/s1.
What are the key properties of 1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile?
1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile has a molecular weight of 349.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 71452494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).