3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine

C6H9N7 — CID 66277126

IUPAC3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccn[nH]2)n[nH]1
InChIInChI=1S/C6H9N7/c7-5-10-6(13-12-5)8-3-4-1-2-9-11-4/h1-2H,3H2,(H,9,11)(H4,7,8,10,12,13)
InChIKeyYQLYCECYLRYXAW-UHFFFAOYSA-N
MW179.19 g/mol
LogP-0.28
Rot. Bonds3

About 3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66277126) has the molecular formula C6H9N7 and a molecular weight of 179.19 g/mol. Its IUPAC name is 3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID66277126
Molecular FormulaC6H9N7
Molecular Weight179.19 g/mol
Exact Mass179.09
IUPAC Name3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccn[nH]2)n[nH]1
InChIInChI=1S/C6H9N7/c7-5-10-6(13-12-5)8-3-4-1-2-9-11-4/h1-2H,3H2,(H,9,11)(H4,7,8,10,12,13)
InChIKeyYQLYCECYLRYXAW-UHFFFAOYSA-N
XLogP-0.28
TPSA108.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-pyrazol-5-yl)-N-(1H-pyrazol-5-ylmethyl)methanamine
CID 61285482
6-chloro-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine
CID 47280465
5-N-(1H-pyrazol-5-ylmethyl)pyridine-2,5-diamine
CID 61284873
5,6-diethyl-N-(1H-pyrazol-5-ylmethyl)-1,2,4-triazin-3-amine
CID 114985339
3-N-[(4-phenoxyphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 71420765
5-fluoro-3-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
CID 61285074
4-methyl-1-N-(1H-pyrazol-5-ylmethyl)benzene-1,3-diamine
CID 62911967
2-methyl-N-(1H-pyrazol-5-ylmethyl)propan-2-amine
CID 43662218
3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 66274945
3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66275361
3,5-dimethyl-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662346
(2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal
CID 22853448

Frequently Asked Questions

What is the IUPAC name of 3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine (CID 66277126) is 3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2ccn[nH]2)n[nH]1.
What is the InChIKey of 3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is YQLYCECYLRYXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N7/c7-5-10-6(13-12-5)8-3-4-1-2-9-11-4/h1-2H,3H2,(H,9,11)(H4,7,8,10,12,13).
What are the key properties of 3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 179.19 g/mol, XLogP of -0.28, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1H-pyrazol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66277126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).