1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

C15H23N7O — CID 71894014

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCn1cc(CCNC(=O)NCc2nnc3n2CCCCC3)cn1
InChIInChI=1S/C15H23N7O/c1-21-11-12(9-18-21)6-7-16-15(23)17-10-14-20-19-13-5-3-2-4-8-22(13)14/h9,11H,2-8,10H2,1H3,(H2,16,17,23)
InChIKeyJDTXTEYQOBNQQB-UHFFFAOYSA-N
MW317.40 g/mol
LogP0.78
Rot. Bonds5

About 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 71894014) has the molecular formula C15H23N7O and a molecular weight of 317.40 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID71894014
Molecular FormulaC15H23N7O
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCn1cc(CCNC(=O)NCc2nnc3n2CCCCC3)cn1
InChIInChI=1S/C15H23N7O/c1-21-11-12(9-18-21)6-7-16-15(23)17-10-14-20-19-13-5-3-2-4-8-22(13)14/h9,11H,2-8,10H2,1H3,(H2,16,17,23)
InChIKeyJDTXTEYQOBNQQB-UHFFFAOYSA-N
XLogP0.78
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 71894014) is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is Cn1cc(CCNC(=O)NCc2nnc3n2CCCCC3)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is JDTXTEYQOBNQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O/c1-21-11-12(9-18-21)6-7-16-15(23)17-10-14-20-19-13-5-3-2-4-8-22(13)14/h9,11H,2-8,10H2,1H3,(H2,16,17,23).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 317.40 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 71894014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).