1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine

C17H25N7 — CID 66694900

IUPAC1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine
SMILESCC=C(c1ccc(-n2nc(N)nc2N)cc1)N1CCC(N(C)C)C1
InChIInChI=1S/C17H25N7/c1-4-15(23-10-9-14(11-23)22(2)3)12-5-7-13(8-6-12)24-17(19)20-16(18)21-24/h4-8,14H,9-11H2,1-3H3,(H4,18,19,20,21)
InChIKeyWJBORTWOQIPSQJ-UHFFFAOYSA-N
MW327.44 g/mol
LogP1.43
Rot. Bonds4

About 1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine

1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 66694900) has the molecular formula C17H25N7 and a molecular weight of 327.44 g/mol. Its IUPAC name is 1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID66694900
Molecular FormulaC17H25N7
Molecular Weight327.44 g/mol
Exact Mass327.22
IUPAC Name1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine
SMILESCC=C(c1ccc(-n2nc(N)nc2N)cc1)N1CCC(N(C)C)C1
InChIInChI=1S/C17H25N7/c1-4-15(23-10-9-14(11-23)22(2)3)12-5-7-13(8-6-12)24-17(19)20-16(18)21-24/h4-8,14H,9-11H2,1-3H3,(H4,18,19,20,21)
InChIKeyWJBORTWOQIPSQJ-UHFFFAOYSA-N
XLogP1.43
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine (CID 66694900) is 1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine is CC=C(c1ccc(-n2nc(N)nc2N)cc1)N1CCC(N(C)C)C1.
What is the InChIKey of 1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is WJBORTWOQIPSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7/c1-4-15(23-10-9-14(11-23)22(2)3)12-5-7-13(8-6-12)24-17(19)20-16(18)21-24/h4-8,14H,9-11H2,1-3H3,(H4,18,19,20,21).
What are the key properties of 1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine?
1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 327.44 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3-(dimethylamino)pyrrolidin-1-yl]prop-1-enyl]phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66694900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).