3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine

C7H11N7 — CID 62952262

IUPAC3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc(-c2ncn[nH]2)n[nH]1
InChIInChI=1S/C7H11N7/c8-3-1-2-5-11-7(14-12-5)6-9-4-10-13-6/h4H,1-3,8H2,(H,9,10,13)(H,11,12,14)
InChIKeyQJNZRRSGUMFTMN-UHFFFAOYSA-N
MW193.21 g/mol
LogP-0.52
Rot. Bonds4

About 3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine

3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine (PubChem CID 62952262) has the molecular formula C7H11N7 and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
PubChem CID62952262
Molecular FormulaC7H11N7
Molecular Weight193.21 g/mol
Exact Mass193.11
IUPAC Name3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc(-c2ncn[nH]2)n[nH]1
InChIInChI=1S/C7H11N7/c8-3-1-2-5-11-7(14-12-5)6-9-4-10-13-6/h4H,1-3,8H2,(H,9,10,13)(H,11,12,14)
InChIKeyQJNZRRSGUMFTMN-UHFFFAOYSA-N
XLogP-0.52
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The IUPAC name of 3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine (CID 62952262) is 3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine is NCCCc1nc(-c2ncn[nH]2)n[nH]1.
What is the InChIKey of 3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The InChIKey is QJNZRRSGUMFTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N7/c8-3-1-2-5-11-7(14-12-5)6-9-4-10-13-6/h4H,1-3,8H2,(H,9,10,13)(H,11,12,14).
What are the key properties of 3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine has a molecular weight of 193.21 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine is sourced from PubChem (CID 62952262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).