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

C9H16N4O — CID 165420775

IUPAC3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol
SMILESOCCCc1nnc2n1CCNCC2
InChIInChI=1S/C9H16N4O/c14-7-1-2-8-11-12-9-3-4-10-5-6-13(8)9/h10,14H,1-7H2
InChIKeySWTMWHMJDRESKK-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.65
Rot. Bonds3

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

3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol (PubChem CID 165420775) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is 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 Name3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol
PubChem CID165420775
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol
SMILESOCCCc1nnc2n1CCNCC2
InChIInChI=1S/C9H16N4O/c14-7-1-2-8-11-12-9-3-4-10-5-6-13(8)9/h10,14H,1-7H2
InChIKeySWTMWHMJDRESKK-UHFFFAOYSA-N
XLogP-0.65
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-(2-cyclohexylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62585719
3-(2-piperidin-4-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 62215549
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
CID 47003546
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
4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-amine
CID 81056866
3-(cyclopropylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586623
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

Frequently Asked Questions

What is the IUPAC name of 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 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol (CID 165420775) is 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 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 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol is OCCCc1nnc2n1CCNCC2.
What is the InChIKey of 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 SWTMWHMJDRESKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c14-7-1-2-8-11-12-9-3-4-10-5-6-13(8)9/h10,14H,1-7H2.
What are the key properties of 3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-ol?
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 196.25 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 165420775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).