3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C14H23ClN6 — CID 176703892

IUPAC3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCC1N=C(c2nn3c(c2Cl)CN(C(C)C)CCC3)N(C)N1
InChIInChI=1S/C14H23ClN6/c1-9(2)20-6-5-7-21-11(8-20)12(15)13(18-21)14-16-10(3)17-19(14)4/h9-10,17H,5-8H2,1-4H3
InChIKeyPKLPDPHKDVXBRA-UHFFFAOYSA-N
MW310.83 g/mol
LogP1.69
Rot. Bonds2

About 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 176703892) has the molecular formula C14H23ClN6 and a molecular weight of 310.83 g/mol. Its IUPAC name is 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID176703892
Molecular FormulaC14H23ClN6
Molecular Weight310.83 g/mol
Exact Mass310.17
IUPAC Name3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCC1N=C(c2nn3c(c2Cl)CN(C(C)C)CCC3)N(C)N1
InChIInChI=1S/C14H23ClN6/c1-9(2)20-6-5-7-21-11(8-20)12(15)13(18-21)14-16-10(3)17-19(14)4/h9-10,17H,5-8H2,1-4H3
InChIKeyPKLPDPHKDVXBRA-UHFFFAOYSA-N
XLogP1.69
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 176703892) is 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is CC1N=C(c2nn3c(c2Cl)CN(C(C)C)CCC3)N(C)N1.
What is the InChIKey of 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is PKLPDPHKDVXBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN6/c1-9(2)20-6-5-7-21-11(8-20)12(15)13(18-21)14-16-10(3)17-19(14)4/h9-10,17H,5-8H2,1-4H3.
What are the key properties of 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 310.83 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,5-dimethyl-1,5-dihydro-1,2,4-triazol-3-yl)-5-propan-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 176703892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).