5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine

C22H27ClN8O — CID 154329114

IUPAC5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCn1c(N2NC(N)(c3ccc(OCCN4CCCC4)c(Cl)c3)N=C2N)nc2ccccc21
InChIInChI=1S/C22H27ClN8O/c1-29-18-7-3-2-6-17(18)26-21(29)31-20(24)27-22(25,28-31)15-8-9-19(16(23)14-15)32-13-12-30-10-4-5-11-30/h2-3,6-9,14,28H,4-5,10-13,25H2,1H3,(H2,24,27)
InChIKeyAIPKIZZDEXPFDO-UHFFFAOYSA-N
MW454.97 g/mol
LogP2.11
Rot. Bonds6

About 5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine

5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 154329114) has the molecular formula C22H27ClN8O and a molecular weight of 454.97 g/mol. Its IUPAC name is 5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID154329114
Molecular FormulaC22H27ClN8O
Molecular Weight454.97 g/mol
Exact Mass454.20
IUPAC Name5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESCn1c(N2NC(N)(c3ccc(OCCN4CCCC4)c(Cl)c3)N=C2N)nc2ccccc21
InChIInChI=1S/C22H27ClN8O/c1-29-18-7-3-2-6-17(18)26-21(29)31-20(24)27-22(25,28-31)15-8-9-19(16(23)14-15)32-13-12-30-10-4-5-11-30/h2-3,6-9,14,28H,4-5,10-13,25H2,1H3,(H2,24,27)
InChIKeyAIPKIZZDEXPFDO-UHFFFAOYSA-N
XLogP2.11
TPSA109.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine (CID 154329114) is 5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine is Cn1c(N2NC(N)(c3ccc(OCCN4CCCC4)c(Cl)c3)N=C2N)nc2ccccc21.
What is the InChIKey of 5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is AIPKIZZDEXPFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8O/c1-29-18-7-3-2-6-17(18)26-21(29)31-20(24)27-22(25,28-31)15-8-9-19(16(23)14-15)32-13-12-30-10-4-5-11-30/h2-3,6-9,14,28H,4-5,10-13,25H2,1H3,(H2,24,27).
What are the key properties of 5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine?
5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 454.97 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(1-methylbenzimidazol-2-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 154329114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).