1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole

C7H10N6 — CID 101427668

IUPAC1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole
SMILESc1ncn(CCCn2cnnc2)n1
InChIInChI=1S/C7H10N6/c1(2-12-6-9-10-7-12)3-13-5-8-4-11-13/h4-7H,1-3H2
InChIKeyBGTCMBDBWVVJHS-UHFFFAOYSA-N
MW178.20 g/mol
LogP-0.04
Rot. Bonds4

About 1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole

1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole (PubChem CID 101427668) has the molecular formula C7H10N6 and a molecular weight of 178.20 g/mol. Its IUPAC name is 1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole
PubChem CID101427668
Molecular FormulaC7H10N6
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole
SMILESc1ncn(CCCn2cnnc2)n1
InChIInChI=1S/C7H10N6/c1(2-12-6-9-10-7-12)3-13-5-8-4-11-13/h4-7H,1-3H2
InChIKeyBGTCMBDBWVVJHS-UHFFFAOYSA-N
XLogP-0.04
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole?
The IUPAC name of 1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole (CID 101427668) is 1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole is c1ncn(CCCn2cnnc2)n1.
What is the InChIKey of 1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole?
The InChIKey is BGTCMBDBWVVJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6/c1(2-12-6-9-10-7-12)3-13-5-8-4-11-13/h4-7H,1-3H2.
What are the key properties of 1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole?
1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole has a molecular weight of 178.20 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2,4-triazol-4-yl)propyl]-1,2,4-triazole is sourced from PubChem (CID 101427668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).