(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C13H21N5O2 — CID 107225213

IUPAC(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1n[nH]c(C2CC2)n1)N1CCCN(CCO)CC1
InChIInChI=1S/C13H21N5O2/c19-9-8-17-4-1-5-18(7-6-17)13(20)12-14-11(15-16-12)10-2-3-10/h10,19H,1-9H2,(H,14,15,16)
InChIKeyXBXOHIZBABJUJO-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.18
Rot. Bonds4

About (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107225213) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107225213
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1n[nH]c(C2CC2)n1)N1CCCN(CCO)CC1
InChIInChI=1S/C13H21N5O2/c19-9-8-17-4-1-5-18(7-6-17)13(20)12-14-11(15-16-12)10-2-3-10/h10,19H,1-9H2,(H,14,15,16)
InChIKeyXBXOHIZBABJUJO-UHFFFAOYSA-N
XLogP-0.18
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone
CID 115301643
(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114412324
(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107457973
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401
[2-(aminomethyl)morpholin-4-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone
CID 114398160
[3-(1-aminoethyl)pyrrolidin-1-yl]-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)methanone
CID 113360699
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
[4-(2-hydroxyethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 110475446
(5-amino-1H-pyrazol-4-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107224095
cycloheptyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63309624
(2,6-dihydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107689707
5-cyclopropyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1H-1,2,4-triazole-3-carboxamide
CID 107854514

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107225213) is (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is O=C(c1n[nH]c(C2CC2)n1)N1CCCN(CCO)CC1.
What is the InChIKey of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is XBXOHIZBABJUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c19-9-8-17-4-1-5-18(7-6-17)13(20)12-14-11(15-16-12)10-2-3-10/h10,19H,1-9H2,(H,14,15,16).
What are the key properties of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 279.34 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107225213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).