4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole

C8H14N4 — CID 97011669

IUPAC4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole
SMILESCn1cnnc1C[C@@H]1CCNC1
InChIInChI=1S/C8H14N4/c1-12-6-10-11-8(12)4-7-2-3-9-5-7/h6-7,9H,2-5H2,1H3/t7-/m0/s1
InChIKeyVUQCWTGTZZZUMQ-ZETCQYMHSA-N
MW166.23 g/mol
LogP-0.03
Rot. Bonds2

About 4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole

4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole (PubChem CID 97011669) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is 4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole
PubChem CID97011669
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole
SMILESCn1cnnc1C[C@@H]1CCNC1
InChIInChI=1S/C8H14N4/c1-12-6-10-11-8(12)4-7-2-3-9-5-7/h6-7,9H,2-5H2,1H3/t7-/m0/s1
InChIKeyVUQCWTGTZZZUMQ-ZETCQYMHSA-N
XLogP-0.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]azepane
CID 176697634
4-methyl-3-(pyrrolidin-2-ylmethyl)-1,2,4-triazole
CID 62694265
4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methoxy]piperidine
CID 106939218
4-methyl-3-[(3R)-pyrrolidin-3-yl]-1,2,4-triazole
CID 94917936
4-methyl-3-[(3S)-pyrrolidin-3-yl]-1,2,4-triazole
CID 94917937
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethoxy]piperidine
CID 63875829
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
CID 63332774
4-methyl-3-(oxiran-2-ylmethyl)-1,2,4-triazole
CID 131043364
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-piperidin-3-ylmethanesulfonamide
CID 55201911
aniline;3-(cyclopentylmethyl)-4-methyl-1,2,4-triazole
CID 178119274
1,5-dimethyl-3-(pyrrolidin-3-ylmethyl)pyrazole
CID 83482272
4-methyl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-5-one
CID 115016435

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole (CID 97011669) is 4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole is Cn1cnnc1C[C@@H]1CCNC1.
What is the InChIKey of 4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole?
The InChIKey is VUQCWTGTZZZUMQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14N4/c1-12-6-10-11-8(12)4-7-2-3-9-5-7/h6-7,9H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of 4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole?
4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole has a molecular weight of 166.23 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 97011669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).