formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol

C10H18N4O3 — CID 166597904

IUPACformic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol
SMILESO=CO.OCCCc1nnc2n1CCNCC2
InChIInChI=1S/C9H16N4O.CH2O2/c14-7-1-2-8-11-12-9-3-4-10-5-6-13(8)9;2-1-3/h10,14H,1-7H2;1H,(H,2,3)
InChIKeyJNQHXBVAOTXQBF-UHFFFAOYSA-N
MW242.28 g/mol
LogP-0.95
Rot. Bonds3

About formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol

formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol (PubChem CID 166597904) has the molecular formula C10H18N4O3 and a molecular weight of 242.28 g/mol. Its IUPAC name is formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol.

Molecular Properties

Compound Nameformic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol
PubChem CID166597904
Molecular FormulaC10H18N4O3
Molecular Weight242.28 g/mol
Exact Mass242.14
IUPAC Nameformic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol
SMILESO=CO.OCCCc1nnc2n1CCNCC2
InChIInChI=1S/C9H16N4O.CH2O2/c14-7-1-2-8-11-12-9-3-4-10-5-6-13(8)9;2-1-3/h10,14H,1-7H2;1H,(H,2,3)
InChIKeyJNQHXBVAOTXQBF-UHFFFAOYSA-N
XLogP-0.95
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol
CID 165420775
3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride
CID 163340773
3-(7-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-ol
CID 117151101
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)morpholine
CID 163313897
3-propan-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 56717731
1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 118759795
5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pentanoic acid
CID 81057903
(3S)-1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)piperidine-3-carboxamide
CID 125177511
3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 62215549
3-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62585719
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
CID 47003546
(2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide
CID 119872033

Frequently Asked Questions

What is the IUPAC name of formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol?
The IUPAC name of formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol (CID 166597904) is formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol.
What is the SMILES notation for formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol?
The canonical SMILES for formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol is O=CO.OCCCc1nnc2n1CCNCC2.
What is the InChIKey of formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol?
The InChIKey is JNQHXBVAOTXQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O.CH2O2/c14-7-1-2-8-11-12-9-3-4-10-5-6-13(8)9;2-1-3/h10,14H,1-7H2;1H,(H,2,3).
What are the key properties of formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol?
formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol has a molecular weight of 242.28 g/mol, XLogP of -0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol is sourced from PubChem (CID 166597904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).