(9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C23H21ClF3N7O2 — CID 58110000

IUPAC(9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(Cl)n1
InChIInChI=1S/C23H21ClF3N7O2/c1-35-19-12-15(7-10-18(19)34-13-28-21(24)31-34)29-22-30-20-17(4-2-3-11-33(20)32-22)14-5-8-16(9-6-14)36-23(25,26)27/h5-10,12-13,17H,2-4,11H2,1H3,(H,29,32)/t17-/m0/s1
InChIKeyWKPWXJVTFCQVGS-KRWDZBQOSA-N
MW519.92 g/mol
LogP5.48
Rot. Bonds6

About (9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

(9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 58110000) has the molecular formula C23H21ClF3N7O2 and a molecular weight of 519.92 g/mol. Its IUPAC name is (9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name(9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID58110000
Molecular FormulaC23H21ClF3N7O2
Molecular Weight519.92 g/mol
Exact Mass519.14
IUPAC Name(9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(Cl)n1
InChIInChI=1S/C23H21ClF3N7O2/c1-35-19-12-15(7-10-18(19)34-13-28-21(24)31-34)29-22-30-20-17(4-2-3-11-33(20)32-22)14-5-8-16(9-6-14)36-23(25,26)27/h5-10,12-13,17H,2-4,11H2,1H3,(H,29,32)/t17-/m0/s1
InChIKeyWKPWXJVTFCQVGS-KRWDZBQOSA-N
XLogP5.48
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.92
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of (9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 58110000) is (9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for (9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for (9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is COc1cc(Nc2nc3n(n2)CCCC[C@H]3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(Cl)n1.
What is the InChIKey of (9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is WKPWXJVTFCQVGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21ClF3N7O2/c1-35-19-12-15(7-10-18(19)34-13-28-21(24)31-34)29-22-30-20-17(4-2-3-11-33(20)32-22)14-5-8-16(9-6-14)36-23(25,26)27/h5-10,12-13,17H,2-4,11H2,1H3,(H,29,32)/t17-/m0/s1.
What are the key properties of (9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
(9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 519.92 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 58110000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).