3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone

C19H20N8O2 — CID 71910124

IUPAC3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCOCc1cc(N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)n2ncnc2n1
InChIInChI=1S/C19H20N8O2/c1-29-10-14-9-17(27-19(24-14)22-12-23-27)25-4-6-26(7-5-25)18(28)13-2-3-15-16(8-13)21-11-20-15/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,20,21)
InChIKeyXBSXXDDQEDEVEX-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.11
Rot. Bonds4

About 3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone

3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone (PubChem CID 71910124) has the molecular formula C19H20N8O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone
PubChem CID71910124
Molecular FormulaC19H20N8O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Name3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone
SMILESCOCc1cc(N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)n2ncnc2n1
InChIInChI=1S/C19H20N8O2/c1-29-10-14-9-17(27-19(24-14)22-12-23-27)25-4-6-26(7-5-25)18(28)13-2-3-15-16(8-13)21-11-20-15/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,20,21)
InChIKeyXBSXXDDQEDEVEX-UHFFFAOYSA-N
XLogP1.11
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methoxyphenyl)-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 38014441
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
3-[[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methyl]phenol
CID 133289444
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
3H-benzimidazol-5-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56802688
3H-benzimidazol-5-yl-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]methanone
CID 110665132
[3-[(3-methylphenyl)methoxy]phenyl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 38012746
3H-benzimidazol-5-yl-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 2472782
5-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]pyridin-2-amine
CID 133304099
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108547374
prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 108569341

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone (CID 71910124) is 3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone is COCc1cc(N2CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)n2ncnc2n1.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone?
The InChIKey is XBSXXDDQEDEVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O2/c1-29-10-14-9-17(27-19(24-14)22-12-23-27)25-4-6-26(7-5-25)18(28)13-2-3-15-16(8-13)21-11-20-15/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,20,21).
What are the key properties of 3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone?
3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone has a molecular weight of 392.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 71910124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).