3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine

C22H19N9 — CID 126476620

IUPAC3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine
SMILESCn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIInChI=1S/C22H19N9/c1-30-21(22(11-12-22)14-7-3-2-4-8-14)26-19(28-30)16-13-24-18(23)20(25-16)31-17-10-6-5-9-15(17)27-29-31/h2-10,13H,11-12H2,1H3,(H2,23,24)
InChIKeyXOIZTLBSABIUDC-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.67
Rot. Bonds4

About 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine

3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine (PubChem CID 126476620) has the molecular formula C22H19N9 and a molecular weight of 409.46 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine
PubChem CID126476620
Molecular FormulaC22H19N9
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine
SMILESCn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(c2ccccc2)CC1
InChIInChI=1S/C22H19N9/c1-30-21(22(11-12-22)14-7-3-2-4-8-14)26-19(28-30)16-13-24-18(23)20(25-16)31-17-10-6-5-9-15(17)27-29-31/h2-10,13H,11-12H2,1H3,(H2,23,24)
InChIKeyXOIZTLBSABIUDC-UHFFFAOYSA-N
XLogP2.67
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine?
The IUPAC name of 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine (CID 126476620) is 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine.
What is the SMILES notation for 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine?
The canonical SMILES for 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine is Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(c2ccccc2)CC1.
What is the InChIKey of 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine?
The InChIKey is XOIZTLBSABIUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N9/c1-30-21(22(11-12-22)14-7-3-2-4-8-14)26-19(28-30)16-13-24-18(23)20(25-16)31-17-10-6-5-9-15(17)27-29-31/h2-10,13H,11-12H2,1H3,(H2,23,24).
What are the key properties of 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine?
3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine has a molecular weight of 409.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine is sourced from PubChem (CID 126476620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).