[1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone

C23H26N4O — CID 25449029

IUPAC[1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
SMILESCc1ccccc1Cn1cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)nn1
InChIInChI=1S/C23H26N4O/c1-18-8-5-6-11-21(18)16-27-17-22(24-25-27)23(28)26-14-7-12-20(13-15-26)19-9-3-2-4-10-19/h2-6,8-11,17,20H,7,12-16H2,1H3/t20-/m0/s1
InChIKeyAAJCOMPBGVVRSB-FQEVSTJZSA-N
MW374.49 g/mol
LogP4.04
Rot. Bonds4

About [1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone

[1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone (PubChem CID 25449029) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is [1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
PubChem CID25449029
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name[1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
SMILESCc1ccccc1Cn1cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)nn1
InChIInChI=1S/C23H26N4O/c1-18-8-5-6-11-21(18)16-27-17-22(24-25-27)23(28)26-14-7-12-20(13-15-26)19-9-3-2-4-10-19/h2-6,8-11,17,20H,7,12-16H2,1H3/t20-/m0/s1
InChIKeyAAJCOMPBGVVRSB-FQEVSTJZSA-N
XLogP4.04
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25279493
[(3S)-3-(methoxymethyl)piperidin-1-yl]-[1-[(2-methylphenyl)methyl]triazol-4-yl]methanone
CID 26337295
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-[(3R)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 25479906
methyl 4-[4-[1-[(2-methylphenyl)methyl]triazole-4-carbonyl]piperazin-1-yl]benzoate
CID 42522778
[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]-[1-(naphthalen-1-ylmethyl)triazol-4-yl]methanone
CID 26407162
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 25373858
(1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone
CID 90608567
(1-benzyltriazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545055
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
1-[(2-methylphenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
CID 25282296
methyl 6-[(4R)-4-phenylazepane-1-carbonyl]pyridine-2-carboxylate
CID 95174970
(4-phenylpiperidin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119703030

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone?
The IUPAC name of [1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone (CID 25449029) is [1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone.
What is the SMILES notation for [1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone?
The canonical SMILES for [1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone is Cc1ccccc1Cn1cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)nn1.
What is the InChIKey of [1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone?
The InChIKey is AAJCOMPBGVVRSB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O/c1-18-8-5-6-11-21(18)16-27-17-22(24-25-27)23(28)26-14-7-12-20(13-15-26)19-9-3-2-4-10-19/h2-6,8-11,17,20H,7,12-16H2,1H3/t20-/m0/s1.
What are the key properties of [1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone?
[1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone has a molecular weight of 374.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylphenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone is sourced from PubChem (CID 25449029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).