N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen

C19H23ClN8O — CID 157351012

IUPACN-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen
SMILESClc1cc(Nc2ncn(-c3cnccn3)n2)cc(N2CC(N3CCOCC3)C2)c1.[H][H]
InChIInChI=1S/C19H21ClN8O.H2/c20-14-7-15(24-19-23-13-28(25-19)18-10-21-1-2-22-18)9-16(8-14)27-11-17(12-27)26-3-5-29-6-4-26;/h1-2,7-10,13,17H,3-6,11-12H2,(H,24,25);1H
InChIKeyBHNMERLSYBWQPT-UHFFFAOYSA-N
MW414.90 g/mol
LogP2.22
Rot. Bonds5

About N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen

N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen (PubChem CID 157351012) has the molecular formula C19H23ClN8O and a molecular weight of 414.90 g/mol. Its IUPAC name is N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen
PubChem CID157351012
Molecular FormulaC19H23ClN8O
Molecular Weight414.90 g/mol
Exact Mass414.17
IUPAC NameN-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen
SMILESClc1cc(Nc2ncn(-c3cnccn3)n2)cc(N2CC(N3CCOCC3)C2)c1.[H][H]
InChIInChI=1S/C19H21ClN8O.H2/c20-14-7-15(24-19-23-13-28(25-19)18-10-21-1-2-22-18)9-16(8-14)27-11-17(12-27)26-3-5-29-6-4-26;/h1-2,7-10,13,17H,3-6,11-12H2,(H,24,25);1H
InChIKeyBHNMERLSYBWQPT-UHFFFAOYSA-N
XLogP2.22
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen?
The IUPAC name of N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen (CID 157351012) is N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen.
What is the SMILES notation for N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen?
The canonical SMILES for N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen is Clc1cc(Nc2ncn(-c3cnccn3)n2)cc(N2CC(N3CCOCC3)C2)c1.[H][H].
What is the InChIKey of N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen?
The InChIKey is BHNMERLSYBWQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN8O.H2/c20-14-7-15(24-19-23-13-28(25-19)18-10-21-1-2-22-18)9-16(8-14)27-11-17(12-27)26-3-5-29-6-4-26;/h1-2,7-10,13,17H,3-6,11-12H2,(H,24,25);1H.
What are the key properties of N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen?
N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen has a molecular weight of 414.90 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(3-morpholin-4-ylazetidin-1-yl)phenyl]-1-pyrazin-2-yl-1,2,4-triazol-3-amine;molecular hydrogen is sourced from PubChem (CID 157351012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).