5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole

C18H22ClN7 — CID 11610415

IUPAC5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
SMILESCc1[nH]nc2ccc(-c3nnc(Cl)c(N4CCN[C@@H](C(C)C)C4)n3)cc12
InChIInChI=1S/C18H22ClN7/c1-10(2)15-9-26(7-6-20-15)18-16(19)24-25-17(21-18)12-4-5-14-13(8-12)11(3)22-23-14/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyKSVXSMYMBQWCOB-OAHLLOKOSA-N
MW371.88 g/mol
LogP2.81
Rot. Bonds3

About 5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole

5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole (PubChem CID 11610415) has the molecular formula C18H22ClN7 and a molecular weight of 371.88 g/mol. Its IUPAC name is 5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole.

Molecular Properties

Compound Name5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
PubChem CID11610415
Molecular FormulaC18H22ClN7
Molecular Weight371.88 g/mol
Exact Mass371.16
IUPAC Name5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
SMILESCc1[nH]nc2ccc(-c3nnc(Cl)c(N4CCN[C@@H](C(C)C)C4)n3)cc12
InChIInChI=1S/C18H22ClN7/c1-10(2)15-9-26(7-6-20-15)18-16(19)24-25-17(21-18)12-4-5-14-13(8-12)11(3)22-23-14/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyKSVXSMYMBQWCOB-OAHLLOKOSA-N
XLogP2.81
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.88
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
The IUPAC name of 5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole (CID 11610415) is 5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole.
What is the SMILES notation for 5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
The canonical SMILES for 5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole is Cc1[nH]nc2ccc(-c3nnc(Cl)c(N4CCN[C@@H](C(C)C)C4)n3)cc12.
What is the InChIKey of 5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
The InChIKey is KSVXSMYMBQWCOB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22ClN7/c1-10(2)15-9-26(7-6-20-15)18-16(19)24-25-17(21-18)12-4-5-14-13(8-12)11(3)22-23-14/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,22,23)/t15-/m1/s1.
What are the key properties of 5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole?
5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole has a molecular weight of 371.88 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-5-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-3-yl]-3-methyl-2H-indazole is sourced from PubChem (CID 11610415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).