[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone

C20H26N4O2 — CID 97413550

IUPAC[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCCn3nnc(COCC4CC4)c3C2)cc1
InChIInChI=1S/C20H26N4O2/c1-2-15-6-8-17(9-7-15)20(25)23-10-3-11-24-19(12-23)18(21-22-24)14-26-13-16-4-5-16/h6-9,16H,2-5,10-14H2,1H3
InChIKeyRPAQPXXUSFBVGB-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.81
Rot. Bonds6

About [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone

[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone (PubChem CID 97413550) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
PubChem CID97413550
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCCn3nnc(COCC4CC4)c3C2)cc1
InChIInChI=1S/C20H26N4O2/c1-2-15-6-8-17(9-7-15)20(25)23-10-3-11-24-19(12-23)18(21-22-24)14-26-13-16-4-5-16/h6-9,16H,2-5,10-14H2,1H3
InChIKeyRPAQPXXUSFBVGB-UHFFFAOYSA-N
XLogP2.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-(2-fluorophenyl)methanone
CID 97413535
3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155829444
(4-chlorophenyl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155857316
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
[(4S)-4-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethylphenyl)methanone
CID 124819418
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
(4-ethylphenyl)-[4-(pyridazine-4-carbonyl)piperazin-1-yl]methanone
CID 146084360
N-cyclopropyl-4-[[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]methoxy]benzamide
CID 95097799
[4-(difluoromethyl)piperidin-1-yl]-(4-ethylphenyl)methanone
CID 118929982
[4-(difluoromethylsulfanyl)phenyl]-[3-(hydroxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone
CID 122158531
(1-methyl-1,2,4-triazol-3-yl)-[3-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131691282
(4-ethylphenyl)-[4-(propylamino)piperidin-1-yl]methanone
CID 60819285

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone (CID 97413550) is [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2CCCn3nnc(COCC4CC4)c3C2)cc1.
What is the InChIKey of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone?
The InChIKey is RPAQPXXUSFBVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-2-15-6-8-17(9-7-15)20(25)23-10-3-11-24-19(12-23)18(21-22-24)14-26-13-16-4-5-16/h6-9,16H,2-5,10-14H2,1H3.
What are the key properties of [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone?
[3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone has a molecular weight of 354.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 97413550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).