3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine

C9H13N7 — CID 102984527

IUPAC3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine
SMILESNc1nccnc1NCCCc1ncn[nH]1
InChIInChI=1S/C9H13N7/c10-8-9(13-5-4-11-8)12-3-1-2-7-14-6-15-16-7/h4-6H,1-3H2,(H2,10,11)(H,12,13)(H,14,15,16)
InChIKeyIIWJDQOJJLCJCY-UHFFFAOYSA-N
MW219.25 g/mol
LogP0.22
Rot. Bonds5

About 3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine

3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine (PubChem CID 102984527) has the molecular formula C9H13N7 and a molecular weight of 219.25 g/mol. Its IUPAC name is 3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine.

Molecular Properties

Compound Name3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine
PubChem CID102984527
Molecular FormulaC9H13N7
Molecular Weight219.25 g/mol
Exact Mass219.12
IUPAC Name3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine
SMILESNc1nccnc1NCCCc1ncn[nH]1
InChIInChI=1S/C9H13N7/c10-8-9(13-5-4-11-8)12-3-1-2-7-14-6-15-16-7/h4-6H,1-3H2,(H2,10,11)(H,12,13)(H,14,15,16)
InChIKeyIIWJDQOJJLCJCY-UHFFFAOYSA-N
XLogP0.22
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyridine-3-carboxamide
CID 64530064
3-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrazin-2-amine
CID 106195203
6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
CID 106195121
5-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-thiadiazole-3,5-diamine
CID 66280107
1-(2-methylpropyl)-3-[3-(1H-1,2,4-triazol-5-yl)propylamino]pyrazin-2-one
CID 64530049
8-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinoline-5,8-diamine
CID 103138436
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-7H-purin-6-amine
CID 64530053
6-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]isoquinolin-1-amine
CID 106538773
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
6-ethoxy-5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
CID 66327697
5,6-diethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,2,4-triazin-3-amine
CID 105362674
5-bromo-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106796222

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine?
The IUPAC name of 3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine (CID 102984527) is 3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine.
What is the SMILES notation for 3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine?
The canonical SMILES for 3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine is Nc1nccnc1NCCCc1ncn[nH]1.
What is the InChIKey of 3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine?
The InChIKey is IIWJDQOJJLCJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7/c10-8-9(13-5-4-11-8)12-3-1-2-7-14-6-15-16-7/h4-6H,1-3H2,(H2,10,11)(H,12,13)(H,14,15,16).
What are the key properties of 3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine?
3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine has a molecular weight of 219.25 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrazine-2,3-diamine is sourced from PubChem (CID 102984527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).